2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;ethyl 2-[(1S,5R)-3-acetyl-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate;ethyl 2-[(1R,5S)-3-ethenyl-3-bicyclo[3.2.0]heptanyl]acetate

C59H94N2O11 — CID 159342620

IUPAC2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;ethyl 2-[(1S,5R)-3-acetyl-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate;ethyl 2-[(1R,5S)-3-ethenyl-3-bicyclo[3.2.0]heptanyl]acetate
SMILESC=CC1(CC(=O)OCC)C[C@H]2CC[C@H]2C1.CCOC(=O)/C=C1\C[C@H]2CC[C@H]2C1.CCOC(=O)CC1(C(C)=O)C[C@H]2CC[C@H]2C1.CCOC(=O)CC1(CN)C[C@H]2CC[C@H]2C1.NCC1(CC(=O)O)C[C@H]2CC[C@H]2C1
InChIInChI=1S/C13H20O3.C13H20O2.C12H21NO2.C11H16O2.C10H17NO2/c1-3-16-12(15)8-13(9(2)14)6-10-4-5-11(10)7-13;1-3-13(9-12(14)15-4-2)7-10-5-6-11(10)8-13;1-2-15-11(14)7-12(8-13)5-9-3-4-10(9)6-12;1-2-13-11(12)7-8-5-9-3-4-10(9)6-8;11-6-10(5-9(12)13)3-7-1-2-8(7)4-10/h10-11H,3-8H2,1-2H3;3,10-11H,1,4-9H2,2H3;9-10H,2-8,13H2,1H3;7,9-10H,2-6H2,1H3;7-8H,1-6,11H2,(H,12,13)/b;;;8-7-;/t2*10-,11+,13?;9-,10+,12?;9-,10+;7-,8+,10?/m...0./s1
InChIKeyLGHYZUNKOJBNOF-VMEBMXOHSA-N
MW1007.40 g/mol
LogP10.49
Rot. Bonds17

About 2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;ethyl 2-[(1S,5R)-3-acetyl-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate;ethyl 2-[(1R,5S)-3-ethenyl-3-bicyclo[3.2.0]heptanyl]acetate

2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;ethyl 2-[(1S,5R)-3-acetyl-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate;ethyl 2-[(1R,5S)-3-ethenyl-3-bicyclo[3.2.0]heptanyl]acetate (PubChem CID 159342620) has the molecular formula C59H94N2O11 and a molecular weight of 1007.40 g/mol. Its IUPAC name is 2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;ethyl 2-[(1S,5R)-3-acetyl-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate;ethyl 2-[(1R,5S)-3-ethenyl-3-bicyclo[3.2.0]heptanyl]acetate.

Molecular Properties

Compound Name2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;ethyl 2-[(1S,5R)-3-acetyl-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate;ethyl 2-[(1R,5S)-3-ethenyl-3-bicyclo[3.2.0]heptanyl]acetate
PubChem CID159342620
Molecular FormulaC59H94N2O11
Molecular Weight1007.40 g/mol
Exact Mass1006.69
IUPAC Name2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;ethyl 2-[(1S,5R)-3-acetyl-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate;ethyl 2-[(1R,5S)-3-ethenyl-3-bicyclo[3.2.0]heptanyl]acetate
SMILESC=CC1(CC(=O)OCC)C[C@H]2CC[C@H]2C1.CCOC(=O)/C=C1\C[C@H]2CC[C@H]2C1.CCOC(=O)CC1(C(C)=O)C[C@H]2CC[C@H]2C1.CCOC(=O)CC1(CN)C[C@H]2CC[C@H]2C1.NCC1(CC(=O)O)C[C@H]2CC[C@H]2C1
InChIInChI=1S/C13H20O3.C13H20O2.C12H21NO2.C11H16O2.C10H17NO2/c1-3-16-12(15)8-13(9(2)14)6-10-4-5-11(10)7-13;1-3-13(9-12(14)15-4-2)7-10-5-6-11(10)8-13;1-2-15-11(14)7-12(8-13)5-9-3-4-10(9)6-12;1-2-13-11(12)7-8-5-9-3-4-10(9)6-8;11-6-10(5-9(12)13)3-7-1-2-8(7)4-10/h10-11H,3-8H2,1-2H3;3,10-11H,1,4-9H2,2H3;9-10H,2-8,13H2,1H3;7,9-10H,2-6H2,1H3;7-8H,1-6,11H2,(H,12,13)/b;;;8-7-;/t2*10-,11+,13?;9-,10+,12?;9-,10+;7-,8+,10?/m...0./s1
InChIKeyLGHYZUNKOJBNOF-VMEBMXOHSA-N
XLogP10.49
TPSA211.61 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.40
LogP ≤ 510.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;ethyl 2-[(1S,5R)-3-acetyl-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate;ethyl 2-[(1R,5S)-3-ethenyl-3-bicyclo[3.2.0]heptanyl]acetate with MolForge

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Related Compounds

2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;ethyl 2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate;ethyl 2-[(1S,5R)-3-ethenyl-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1R,5S)-3-formyl-3-bicyclo[3.2.0]heptanyl]acetate
CID 160348769
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;ethyl 2-[(1S,5R)-3-acetyl-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate;ethyl 2-[(1R,5S)-3-ethenyl-3-bicyclo[3.2.0]heptanyl]acetate?
The IUPAC name of 2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;ethyl 2-[(1S,5R)-3-acetyl-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate;ethyl 2-[(1R,5S)-3-ethenyl-3-bicyclo[3.2.0]heptanyl]acetate (CID 159342620) is 2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;ethyl 2-[(1S,5R)-3-acetyl-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate;ethyl 2-[(1R,5S)-3-ethenyl-3-bicyclo[3.2.0]heptanyl]acetate.
What is the SMILES notation for 2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;ethyl 2-[(1S,5R)-3-acetyl-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate;ethyl 2-[(1R,5S)-3-ethenyl-3-bicyclo[3.2.0]heptanyl]acetate?
The canonical SMILES for 2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;ethyl 2-[(1S,5R)-3-acetyl-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate;ethyl 2-[(1R,5S)-3-ethenyl-3-bicyclo[3.2.0]heptanyl]acetate is C=CC1(CC(=O)OCC)C[C@H]2CC[C@H]2C1.CCOC(=O)/C=C1\C[C@H]2CC[C@H]2C1.CCOC(=O)CC1(C(C)=O)C[C@H]2CC[C@H]2C1.CCOC(=O)CC1(CN)C[C@H]2CC[C@H]2C1.NCC1(CC(=O)O)C[C@H]2CC[C@H]2C1.
What is the InChIKey of 2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;ethyl 2-[(1S,5R)-3-acetyl-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate;ethyl 2-[(1R,5S)-3-ethenyl-3-bicyclo[3.2.0]heptanyl]acetate?
The InChIKey is LGHYZUNKOJBNOF-VMEBMXOHSA-N. The full InChI is InChI=1S/C13H20O3.C13H20O2.C12H21NO2.C11H16O2.C10H17NO2/c1-3-16-12(15)8-13(9(2)14)6-10-4-5-11(10)7-13;1-3-13(9-12(14)15-4-2)7-10-5-6-11(10)8-13;1-2-15-11(14)7-12(8-13)5-9-3-4-10(9)6-12;1-2-13-11(12)7-8-5-9-3-4-10(9)6-8;11-6-10(5-9(12)13)3-7-1-2-8(7)4-10/h10-11H,3-8H2,1-2H3;3,10-11H,1,4-9H2,2H3;9-10H,2-8,13H2,1H3;7,9-10H,2-6H2,1H3;7-8H,1-6,11H2,(H,12,13)/b;;;8-7-;/t2*10-,11+,13?;9-,10+,12?;9-,10+;7-,8+,10?/m...0./s1.
What are the key properties of 2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;ethyl 2-[(1S,5R)-3-acetyl-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate;ethyl 2-[(1R,5S)-3-ethenyl-3-bicyclo[3.2.0]heptanyl]acetate?
2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;ethyl 2-[(1S,5R)-3-acetyl-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate;ethyl 2-[(1R,5S)-3-ethenyl-3-bicyclo[3.2.0]heptanyl]acetate has a molecular weight of 1007.40 g/mol, XLogP of 10.49, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetic acid;ethyl 2-[(1S,5R)-3-acetyl-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1S,5R)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetate;ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate;ethyl 2-[(1R,5S)-3-ethenyl-3-bicyclo[3.2.0]heptanyl]acetate is sourced from PubChem (CID 159342620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).