2-[(1S,5S,6S)-6-(aminomethyl)-3-(2-fluoroethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid

C12H18FNO2 — CID 67199529

IUPAC2-[(1S,5S,6S)-6-(aminomethyl)-3-(2-fluoroethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESNC[C@]1(CC(=O)O)C[C@@H]2CC(CCF)=C[C@H]21
InChIInChI=1S/C12H18FNO2/c13-2-1-8-3-9-5-12(7-14,6-11(15)16)10(9)4-8/h4,9-10H,1-3,5-7,14H2,(H,15,16)/t9-,10+,12+/m0/s1
InChIKeyOEAYPDYMXLEMGL-HOSYDEDBSA-N
MW227.28 g/mol
LogP1.73
Rot. Bonds5

About 2-[(1S,5S,6S)-6-(aminomethyl)-3-(2-fluoroethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid

2-[(1S,5S,6S)-6-(aminomethyl)-3-(2-fluoroethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (PubChem CID 67199529) has the molecular formula C12H18FNO2 and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-[(1S,5S,6S)-6-(aminomethyl)-3-(2-fluoroethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5S,6S)-6-(aminomethyl)-3-(2-fluoroethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
PubChem CID67199529
Molecular FormulaC12H18FNO2
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC Name2-[(1S,5S,6S)-6-(aminomethyl)-3-(2-fluoroethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESNC[C@]1(CC(=O)O)C[C@@H]2CC(CCF)=C[C@H]21
InChIInChI=1S/C12H18FNO2/c13-2-1-8-3-9-5-12(7-14,6-11(15)16)10(9)4-8/h4,9-10H,1-3,5-7,14H2,(H,15,16)/t9-,10+,12+/m0/s1
InChIKeyOEAYPDYMXLEMGL-HOSYDEDBSA-N
XLogP1.73
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.73
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-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 68616025
2-[(1S,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 68616026
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
(4R,6S)-2-(aminomethyl)-8-[(1-fluorocyclobutyl)methyl]tricyclo[4.3.0.01,4]non-8-ene-3-carboxylic acid
CID 129304337
2-[(1S,5R,6R)-6-(aminomethyl)-3-[(1-fluorocyclopropyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 129304339

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S,6S)-6-(aminomethyl)-3-(2-fluoroethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The IUPAC name of 2-[(1S,5S,6S)-6-(aminomethyl)-3-(2-fluoroethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (CID 67199529) is 2-[(1S,5S,6S)-6-(aminomethyl)-3-(2-fluoroethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.
What is the SMILES notation for 2-[(1S,5S,6S)-6-(aminomethyl)-3-(2-fluoroethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The canonical SMILES for 2-[(1S,5S,6S)-6-(aminomethyl)-3-(2-fluoroethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is NC[C@]1(CC(=O)O)C[C@@H]2CC(CCF)=C[C@H]21.
What is the InChIKey of 2-[(1S,5S,6S)-6-(aminomethyl)-3-(2-fluoroethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The InChIKey is OEAYPDYMXLEMGL-HOSYDEDBSA-N. The full InChI is InChI=1S/C12H18FNO2/c13-2-1-8-3-9-5-12(7-14,6-11(15)16)10(9)4-8/h4,9-10H,1-3,5-7,14H2,(H,15,16)/t9-,10+,12+/m0/s1.
What are the key properties of 2-[(1S,5S,6S)-6-(aminomethyl)-3-(2-fluoroethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
2-[(1S,5S,6S)-6-(aminomethyl)-3-(2-fluoroethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid has a molecular weight of 227.28 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S,6S)-6-(aminomethyl)-3-(2-fluoroethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is sourced from PubChem (CID 67199529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).