2-[(1R,6S)-6-(aminomethyl)-3-[(1-fluorocyclopropyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid

C14H20FNO2 — CID 129304371

IUPAC2-[(1R,6S)-6-(aminomethyl)-3-[(1-fluorocyclopropyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESNC[C@]1(CC(=O)O)C[C@H]2CC(CC3(F)CC3)=CC21
InChIInChI=1S/C14H20FNO2/c15-14(1-2-14)5-9-3-10-6-13(8-16,7-12(17)18)11(10)4-9/h4,10-11H,1-3,5-8,16H2,(H,17,18)/t10-,11?,13-/m1/s1
InChIKeyWDTFMTNDPDVDAV-IAUSTGCCSA-N
MW253.32 g/mol
LogP2.26
Rot. Bonds5

About 2-[(1R,6S)-6-(aminomethyl)-3-[(1-fluorocyclopropyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid

2-[(1R,6S)-6-(aminomethyl)-3-[(1-fluorocyclopropyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (PubChem CID 129304371) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-[(1R,6S)-6-(aminomethyl)-3-[(1-fluorocyclopropyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,6S)-6-(aminomethyl)-3-[(1-fluorocyclopropyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
PubChem CID129304371
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name2-[(1R,6S)-6-(aminomethyl)-3-[(1-fluorocyclopropyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESNC[C@]1(CC(=O)O)C[C@H]2CC(CC3(F)CC3)=CC21
InChIInChI=1S/C14H20FNO2/c15-14(1-2-14)5-9-3-10-6-13(8-16,7-12(17)18)11(10)4-9/h4,10-11H,1-3,5-8,16H2,(H,17,18)/t10-,11?,13-/m1/s1
InChIKeyWDTFMTNDPDVDAV-IAUSTGCCSA-N
XLogP2.26
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,6S)-6-(aminomethyl)-3-[(1-fluorocyclopropyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The IUPAC name of 2-[(1R,6S)-6-(aminomethyl)-3-[(1-fluorocyclopropyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (CID 129304371) is 2-[(1R,6S)-6-(aminomethyl)-3-[(1-fluorocyclopropyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.
What is the SMILES notation for 2-[(1R,6S)-6-(aminomethyl)-3-[(1-fluorocyclopropyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The canonical SMILES for 2-[(1R,6S)-6-(aminomethyl)-3-[(1-fluorocyclopropyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is NC[C@]1(CC(=O)O)C[C@H]2CC(CC3(F)CC3)=CC21.
What is the InChIKey of 2-[(1R,6S)-6-(aminomethyl)-3-[(1-fluorocyclopropyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The InChIKey is WDTFMTNDPDVDAV-IAUSTGCCSA-N. The full InChI is InChI=1S/C14H20FNO2/c15-14(1-2-14)5-9-3-10-6-13(8-16,7-12(17)18)11(10)4-9/h4,10-11H,1-3,5-8,16H2,(H,17,18)/t10-,11?,13-/m1/s1.
What are the key properties of 2-[(1R,6S)-6-(aminomethyl)-3-[(1-fluorocyclopropyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
2-[(1R,6S)-6-(aminomethyl)-3-[(1-fluorocyclopropyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid has a molecular weight of 253.32 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,6S)-6-(aminomethyl)-3-[(1-fluorocyclopropyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is sourced from PubChem (CID 129304371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).