2-[(3aR,7aS)-2-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid;(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol;[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl] acetate;(3aR,7aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene;(3aR,7aS)-spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,4'-pyrrolidine]-2'-one;ethyl 2-[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetate;hydrochloride

C70H115ClN6O16 — CID 157296549

IUPAC2-[(3aR,7aS)-2-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid;(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol;[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl] acetate;(3aR,7aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene;(3aR,7aS)-spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,4'-pyrrolidine]-2'-one;ethyl 2-[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetate;hydrochloride
SMILESCC(=O)OC1(C[N+](=O)[O-])C[C@H]2CCCC[C@H]2C1.CCOC(=O)CC1(C[N+](=O)[O-])C[C@H]2CCCC[C@H]2C1.Cl.NCC1(CC(=O)O)C[C@H]2CCCC[C@H]2C1.O=C1CC2(CN1)C[C@H]1CCCC[C@H]1C2.O=[N+]([O-])/C=C1\C[C@H]2CCCC[C@H]2C1.O=[N+]([O-])CC1(O)C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C14H23NO4.C12H19NO4.C12H21NO2.C12H19NO.C10H17NO3.C10H15NO2.ClH/c1-2-19-13(16)9-14(10-15(17)18)7-11-5-3-4-6-12(11)8-14;1-9(14)17-12(8-13(15)16)6-10-4-2-3-5-11(10)7-12;13-8-12(7-11(14)15)5-9-3-1-2-4-10(9)6-12;14-11-7-12(8-13-11)5-9-3-1-2-4-10(9)6-12;12-10(7-11(13)14)5-8-3-1-2-4-9(8)6-10;12-11(13)7-8-5-9-3-1-2-4-10(9)6-8;/h11-12H,2-10H2,1H3;10-11H,2-8H2,1H3;9-10H,1-8,13H2,(H,14,15);9-10H,1-8H2,(H,13,14);8-9,12H,1-7H2;7,9-10H,1-6H2;1H/b;;;;;8-7-;/t11-,12+,14?;10-,11+,12?;2*9-,10+,12?;8-,9+,10?;9-,10+;/m.....0./s1
InChIKeyYTYFFKWIPGUDJE-GGPCJITKSA-N
MW1332.17 g/mol
LogP13.83
Rot. Bonds14

About 2-[(3aR,7aS)-2-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid;(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol;[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl] acetate;(3aR,7aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene;(3aR,7aS)-spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,4'-pyrrolidine]-2'-one;ethyl 2-[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetate;hydrochloride

2-[(3aR,7aS)-2-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid;(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol;[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl] acetate;(3aR,7aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene;(3aR,7aS)-spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,4'-pyrrolidine]-2'-one;ethyl 2-[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetate;hydrochloride (PubChem CID 157296549) has the molecular formula C70H115ClN6O16 and a molecular weight of 1332.17 g/mol. Its IUPAC name is 2-[(3aR,7aS)-2-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid;(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol;[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl] acetate;(3aR,7aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene;(3aR,7aS)-spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,4'-pyrrolidine]-2'-one;ethyl 2-[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetate;hydrochloride.

Molecular Properties

Compound Name2-[(3aR,7aS)-2-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid;(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol;[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl] acetate;(3aR,7aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene;(3aR,7aS)-spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,4'-pyrrolidine]-2'-one;ethyl 2-[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetate;hydrochloride
PubChem CID157296549
Molecular FormulaC70H115ClN6O16
Molecular Weight1332.17 g/mol
Exact Mass1330.81
IUPAC Name2-[(3aR,7aS)-2-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid;(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol;[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl] acetate;(3aR,7aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene;(3aR,7aS)-spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,4'-pyrrolidine]-2'-one;ethyl 2-[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetate;hydrochloride
SMILESCC(=O)OC1(C[N+](=O)[O-])C[C@H]2CCCC[C@H]2C1.CCOC(=O)CC1(C[N+](=O)[O-])C[C@H]2CCCC[C@H]2C1.Cl.NCC1(CC(=O)O)C[C@H]2CCCC[C@H]2C1.O=C1CC2(CN1)C[C@H]1CCCC[C@H]1C2.O=[N+]([O-])/C=C1\C[C@H]2CCCC[C@H]2C1.O=[N+]([O-])CC1(O)C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C14H23NO4.C12H19NO4.C12H21NO2.C12H19NO.C10H17NO3.C10H15NO2.ClH/c1-2-19-13(16)9-14(10-15(17)18)7-11-5-3-4-6-12(11)8-14;1-9(14)17-12(8-13(15)16)6-10-4-2-3-5-11(10)7-12;13-8-12(7-11(14)15)5-9-3-1-2-4-10(9)6-12;14-11-7-12(8-13-11)5-9-3-1-2-4-10(9)6-12;12-10(7-11(13)14)5-8-3-1-2-4-9(8)6-10;12-11(13)7-8-5-9-3-1-2-4-10(9)6-8;/h11-12H,2-10H2,1H3;10-11H,2-8H2,1H3;9-10H,1-8,13H2,(H,14,15);9-10H,1-8H2,(H,13,14);8-9,12H,1-7H2;7,9-10H,1-6H2;1H/b;;;;;8-7-;/t11-,12+,14?;10-,11+,12?;2*9-,10+,12?;8-,9+,10?;9-,10+;/m.....0./s1
InChIKeyYTYFFKWIPGUDJE-GGPCJITKSA-N
XLogP13.83
TPSA337.81 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001332.17
LogP ≤ 513.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(3aR,7aS)-2-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid;(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol;[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl] acetate;(3aR,7aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene;(3aR,7aS)-spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,4'-pyrrolidine]-2'-one;ethyl 2-[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetate;hydrochloride with MolForge

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Related Compounds

(1S,5R)-3-(cyanomethyl)bicyclo[3.2.0]heptane-3-carbonitrile;ethyl 2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]-2-cyanoacetate;ethyl 2-[(1R,5S)-3-cyano-3-bicyclo[3.2.0]heptanyl]acetate;(1S,5R)-spiro[bicyclo[3.2.0]heptane-3,4'-pyrrolidine]-2'-one
CID 162059784
2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol
CID 21358749
ethyl 2-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate
CID 118662341
2-[(1R,5S)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;(1R,5S)-3-ethenyl-3-ethylbicyclo[3.2.0]heptane;(1R,5S)-3-ethylbicyclo[3.2.0]heptane-3-carbaldehyde;[(1S,5R)-3-ethyl-3-bicyclo[3.2.0]heptanyl]methanamine;(1R,5S)-3-ethylidenebicyclo[3.2.0]heptane
CID 161207689
(1R,5S)-spiro[bicyclo[3.2.0]heptane-3,4'-pyrrolidine]-2'-one
CID 59093997
ethyl 2-[(1S,3R)-1-(nitromethyl)-3-propylcyclohexyl]acetate
CID 10588190
7-cyclopropyl-2-azaspiro[4.5]decan-3-one
CID 66109112
2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetic acid
CID 54451374
ethyl (3R)-3-(2-ethoxy-2-oxoethyl)-5-oxopyrrolidine-3-carboxylate
CID 97184502
2-[(1S,3S,6R)-3-(aminomethyl)-3-bicyclo[4.2.0]octanyl]acetic acid
CID 57438053
ethyl 2-[3-cyclopropyl-1-(dimethylamino)cyclohexyl]acetate
CID 64624874
2-[3-(aminomethyl)-3-bicyclo[3.1.0]hexanyl]acetic acid
CID 11557357

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aS)-2-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid;(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol;[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl] acetate;(3aR,7aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene;(3aR,7aS)-spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,4'-pyrrolidine]-2'-one;ethyl 2-[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetate;hydrochloride?
The IUPAC name of 2-[(3aR,7aS)-2-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid;(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol;[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl] acetate;(3aR,7aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene;(3aR,7aS)-spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,4'-pyrrolidine]-2'-one;ethyl 2-[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetate;hydrochloride (CID 157296549) is 2-[(3aR,7aS)-2-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid;(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol;[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl] acetate;(3aR,7aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene;(3aR,7aS)-spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,4'-pyrrolidine]-2'-one;ethyl 2-[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetate;hydrochloride.
What is the SMILES notation for 2-[(3aR,7aS)-2-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid;(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol;[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl] acetate;(3aR,7aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene;(3aR,7aS)-spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,4'-pyrrolidine]-2'-one;ethyl 2-[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetate;hydrochloride?
The canonical SMILES for 2-[(3aR,7aS)-2-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid;(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol;[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl] acetate;(3aR,7aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene;(3aR,7aS)-spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,4'-pyrrolidine]-2'-one;ethyl 2-[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetate;hydrochloride is CC(=O)OC1(C[N+](=O)[O-])C[C@H]2CCCC[C@H]2C1.CCOC(=O)CC1(C[N+](=O)[O-])C[C@H]2CCCC[C@H]2C1.Cl.NCC1(CC(=O)O)C[C@H]2CCCC[C@H]2C1.O=C1CC2(CN1)C[C@H]1CCCC[C@H]1C2.O=[N+]([O-])/C=C1\C[C@H]2CCCC[C@H]2C1.O=[N+]([O-])CC1(O)C[C@H]2CCCC[C@H]2C1.
What is the InChIKey of 2-[(3aR,7aS)-2-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid;(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol;[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl] acetate;(3aR,7aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene;(3aR,7aS)-spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,4'-pyrrolidine]-2'-one;ethyl 2-[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetate;hydrochloride?
The InChIKey is YTYFFKWIPGUDJE-GGPCJITKSA-N. The full InChI is InChI=1S/C14H23NO4.C12H19NO4.C12H21NO2.C12H19NO.C10H17NO3.C10H15NO2.ClH/c1-2-19-13(16)9-14(10-15(17)18)7-11-5-3-4-6-12(11)8-14;1-9(14)17-12(8-13(15)16)6-10-4-2-3-5-11(10)7-12;13-8-12(7-11(14)15)5-9-3-1-2-4-10(9)6-12;14-11-7-12(8-13-11)5-9-3-1-2-4-10(9)6-12;12-10(7-11(13)14)5-8-3-1-2-4-9(8)6-10;12-11(13)7-8-5-9-3-1-2-4-10(9)6-8;/h11-12H,2-10H2,1H3;10-11H,2-8H2,1H3;9-10H,1-8,13H2,(H,14,15);9-10H,1-8H2,(H,13,14);8-9,12H,1-7H2;7,9-10H,1-6H2;1H/b;;;;;8-7-;/t11-,12+,14?;10-,11+,12?;2*9-,10+,12?;8-,9+,10?;9-,10+;/m.....0./s1.
What are the key properties of 2-[(3aR,7aS)-2-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid;(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol;[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl] acetate;(3aR,7aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene;(3aR,7aS)-spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,4'-pyrrolidine]-2'-one;ethyl 2-[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetate;hydrochloride?
2-[(3aR,7aS)-2-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid;(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol;[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl] acetate;(3aR,7aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene;(3aR,7aS)-spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,4'-pyrrolidine]-2'-one;ethyl 2-[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetate;hydrochloride has a molecular weight of 1332.17 g/mol, XLogP of 13.83, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aS)-2-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid;(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol;[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl] acetate;(3aR,7aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene;(3aR,7aS)-spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,4'-pyrrolidine]-2'-one;ethyl 2-[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetate;hydrochloride is sourced from PubChem (CID 157296549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).