(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

C56H80N6O7 — CID 162059784

IUPAC(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
SMILESCCOC(=O)/C(C#N)=C1/C[C@H]2CC[C@H]2C1.CCOC(=O)CC1(C#N)C[C@H]2CC[C@H]2C1.CCOC(=O)CC1(CN)C[C@H]2CC[C@H]2C1.N#CCC1(C#N)C[C@H]2CC[C@H]2C1.O=C1CC2(CN1)C[C@H]1CC[C@H]1C2
InChIInChI=1S/C12H21NO2.C12H17NO2.C12H15NO2.C10H12N2.C10H15NO/c2*1-2-15-11(14)7-12(8-13)5-9-3-4-10(9)6-12;1-2-15-12(14)11(7-13)10-5-8-3-4-9(8)6-10;11-4-3-10(7-12)5-8-1-2-9(8)6-10;12-9-5-10(6-11-9)3-7-1-2-8(7)4-10/h9-10H,2-8,13H2,1H3;9-10H,2-7H2,1H3;8-9H,2-6H2,1H3;8-9H,1-3,5-6H2;7-8H,1-6H2,(H,11,12)/b;;11-10-;;/t2*9-,10+,12?;8-,9+;8-,9+,10?;7-,8+,10?/m..1../s1
InChIKeyYZRFDZZFLGMWLX-TVISPORDSA-N
MW949.29 g/mol
LogP9.71
Rot. Bonds10

About (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

(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 (PubChem CID 162059784) has the molecular formula C56H80N6O7 and a molecular weight of 949.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162059784
Molecular FormulaC56H80N6O7
Molecular Weight949.29 g/mol
Exact Mass948.61
IUPAC Name(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
SMILESCCOC(=O)/C(C#N)=C1/C[C@H]2CC[C@H]2C1.CCOC(=O)CC1(C#N)C[C@H]2CC[C@H]2C1.CCOC(=O)CC1(CN)C[C@H]2CC[C@H]2C1.N#CCC1(C#N)C[C@H]2CC[C@H]2C1.O=C1CC2(CN1)C[C@H]1CC[C@H]1C2
InChIInChI=1S/C12H21NO2.C12H17NO2.C12H15NO2.C10H12N2.C10H15NO/c2*1-2-15-11(14)7-12(8-13)5-9-3-4-10(9)6-12;1-2-15-12(14)11(7-13)10-5-8-3-4-9(8)6-10;11-4-3-10(7-12)5-8-1-2-9(8)6-10;12-9-5-10(6-11-9)3-7-1-2-8(7)4-10/h9-10H,2-8,13H2,1H3;9-10H,2-7H2,1H3;8-9H,2-6H2,1H3;8-9H,1-3,5-6H2;7-8H,1-6H2,(H,11,12)/b;;11-10-;;/t2*9-,10+,12?;8-,9+;8-,9+,10?;7-,8+,10?/m..1../s1
InChIKeyYZRFDZZFLGMWLX-TVISPORDSA-N
XLogP9.71
TPSA229.18 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.29
LogP ≤ 59.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
(1R,5S)-spiro[bicyclo[3.2.0]heptane-3,4'-pyrrolidine]-2'-one
CID 59093997
ethyl 2-cyano-2-(3-methylcyclobutylidene)acetate
CID 130556761
3-(cyanomethyl)bicyclo[3.2.0]heptane-3-carbonitrile
CID 21358766
ethyl (3R)-3-(2-ethoxy-2-oxoethyl)-5-oxopyrrolidine-3-carboxylate
CID 97184502
ethyl 8-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 118385691
ethyl 2-(3-cyanooxetan-3-yl)acetate
CID 46204179
ethyl (2E)-2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate
CID 24971665
ethyl 2-cyano-2-[6-(1-cyano-2-ethoxy-2-oxoethylidene)-1,4,2,5-dithiadiazinan-3-ylidene]acetate
CID 4624992
7-cyclopropyl-2-azaspiro[4.5]decan-3-one
CID 66109112
ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]-2-cyanoacetate
CID 59077299
ethyl 2-cyano-2-(1-propylpiperidin-4-ylidene)acetate
CID 4050216

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC(=O)/C(C#N)=C1/C[C@H]2CC[C@H]2C1.CCOC(=O)CC1(C#N)C[C@H]2CC[C@H]2C1.CCOC(=O)CC1(CN)C[C@H]2CC[C@H]2C1.N#CCC1(C#N)C[C@H]2CC[C@H]2C1.O=C1CC2(CN1)C[C@H]1CC[C@H]1C2.
What is the InChIKey of (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?
The InChIKey is YZRFDZZFLGMWLX-TVISPORDSA-N. The full InChI is InChI=1S/C12H21NO2.C12H17NO2.C12H15NO2.C10H12N2.C10H15NO/c2*1-2-15-11(14)7-12(8-13)5-9-3-4-10(9)6-12;1-2-15-12(14)11(7-13)10-5-8-3-4-9(8)6-10;11-4-3-10(7-12)5-8-1-2-9(8)6-10;12-9-5-10(6-11-9)3-7-1-2-8(7)4-10/h9-10H,2-8,13H2,1H3;9-10H,2-7H2,1H3;8-9H,2-6H2,1H3;8-9H,1-3,5-6H2;7-8H,1-6H2,(H,11,12)/b;;11-10-;;/t2*9-,10+,12?;8-,9+;8-,9+,10?;7-,8+,10?/m..1../s1.
What are the key properties of (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?
(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 has a molecular weight of 949.29 g/mol, XLogP of 9.71, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162059784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).