2-[(1R,5R,6S)-6-(aminomethyl)-2-ethyl-6-bicyclo[3.2.0]hept-2-enyl]acetic acid

C12H19NO2 — CID 46852188

IUPAC2-[(1R,5R,6S)-6-(aminomethyl)-2-ethyl-6-bicyclo[3.2.0]hept-2-enyl]acetic acid
SMILESCCC1=CC[C@@H]2[C@H]1C[C@]2(CN)CC(=O)O
InChIInChI=1S/C12H19NO2/c1-2-8-3-4-10-9(8)5-12(10,7-13)6-11(14)15/h3,9-10H,2,4-7,13H2,1H3,(H,14,15)/t9-,10+,12+/m0/s1
InChIKeyDYEBXWOJFPYJCQ-HOSYDEDBSA-N
MW209.29 g/mol
LogP1.78
Rot. Bonds4

About 2-[(1R,5R,6S)-6-(aminomethyl)-2-ethyl-6-bicyclo[3.2.0]hept-2-enyl]acetic acid

2-[(1R,5R,6S)-6-(aminomethyl)-2-ethyl-6-bicyclo[3.2.0]hept-2-enyl]acetic acid (PubChem CID 46852188) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-[(1R,5R,6S)-6-(aminomethyl)-2-ethyl-6-bicyclo[3.2.0]hept-2-enyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5R,6S)-6-(aminomethyl)-2-ethyl-6-bicyclo[3.2.0]hept-2-enyl]acetic acid
PubChem CID46852188
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name2-[(1R,5R,6S)-6-(aminomethyl)-2-ethyl-6-bicyclo[3.2.0]hept-2-enyl]acetic acid
SMILESCCC1=CC[C@@H]2[C@H]1C[C@]2(CN)CC(=O)O
InChIInChI=1S/C12H19NO2/c1-2-8-3-4-10-9(8)5-12(10,7-13)6-11(14)15/h3,9-10H,2,4-7,13H2,1H3,(H,14,15)/t9-,10+,12+/m0/s1
InChIKeyDYEBXWOJFPYJCQ-HOSYDEDBSA-N
XLogP1.78
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Mirogabalin
CID 59509752
tert-butyl [(1R*,5S*,6S*)-6-aminomethyl-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetate
CID 59509754
2-(6-(Aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl)acetic acid
CID 66696998
2-[(1R,5S,6S)-6-(aminomethyl)-3-(2-fluoroethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 67199527
2-[(1S,5S,6S)-6-(aminomethyl)-3-(2-fluoroethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 67199529
2-[(1S,5R,6R)-6-(aminomethyl)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 129283496
2-[(1R,5S,6S)-6-(aminomethyl)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 129283515
2-[(1R,5S,6S)-6-(aminomethyl)-3-[(1-fluorocyclopropyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 129304327
2-[(1R,5S,6S)-6-(aminomethyl)-3-[(1-fluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 129304329
2-[(1S,5R,6R)-6-(aminomethyl)-3-[(1-fluorocyclopropyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 129304339
2-[(1R,6S)-6-(aminomethyl)-3-[(1-fluorocyclopropyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 129304371
4-amino-3-[(1R,5R)-3-[(1-fluorocyclopropyl)methyl]-6-bicyclo[3.2.0]hept-2-enyl]butanoic acid
CID 129304372

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5R,6S)-6-(aminomethyl)-2-ethyl-6-bicyclo[3.2.0]hept-2-enyl]acetic acid?
The IUPAC name of 2-[(1R,5R,6S)-6-(aminomethyl)-2-ethyl-6-bicyclo[3.2.0]hept-2-enyl]acetic acid (CID 46852188) is 2-[(1R,5R,6S)-6-(aminomethyl)-2-ethyl-6-bicyclo[3.2.0]hept-2-enyl]acetic acid.
What is the SMILES notation for 2-[(1R,5R,6S)-6-(aminomethyl)-2-ethyl-6-bicyclo[3.2.0]hept-2-enyl]acetic acid?
The canonical SMILES for 2-[(1R,5R,6S)-6-(aminomethyl)-2-ethyl-6-bicyclo[3.2.0]hept-2-enyl]acetic acid is CCC1=CC[C@@H]2[C@H]1C[C@]2(CN)CC(=O)O.
What is the InChIKey of 2-[(1R,5R,6S)-6-(aminomethyl)-2-ethyl-6-bicyclo[3.2.0]hept-2-enyl]acetic acid?
The InChIKey is DYEBXWOJFPYJCQ-HOSYDEDBSA-N. The full InChI is InChI=1S/C12H19NO2/c1-2-8-3-4-10-9(8)5-12(10,7-13)6-11(14)15/h3,9-10H,2,4-7,13H2,1H3,(H,14,15)/t9-,10+,12+/m0/s1.
What are the key properties of 2-[(1R,5R,6S)-6-(aminomethyl)-2-ethyl-6-bicyclo[3.2.0]hept-2-enyl]acetic acid?
2-[(1R,5R,6S)-6-(aminomethyl)-2-ethyl-6-bicyclo[3.2.0]hept-2-enyl]acetic acid has a molecular weight of 209.29 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5R,6S)-6-(aminomethyl)-2-ethyl-6-bicyclo[3.2.0]hept-2-enyl]acetic acid is sourced from PubChem (CID 46852188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).