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

C15H22FNO2 — CID 129304593

IUPAC2-[(1S,5R,6R)-6-(aminomethyl)-3-[(1-fluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESNC[C@@]1(CC(=O)O)C[C@@H]2CC(CC3(F)CCC3)=C[C@@H]21
InChIInChI=1S/C15H22FNO2/c16-15(2-1-3-15)6-10-4-11-7-14(9-17,8-13(18)19)12(11)5-10/h5,11-12H,1-4,6-9,17H2,(H,18,19)/t11-,12-,14-/m0/s1
InChIKeyZOPNGOHVBPDLMQ-OBJOEFQTSA-N
MW267.34 g/mol
LogP2.65
Rot. Bonds5

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

2-[(1S,5R,6R)-6-(aminomethyl)-3-[(1-fluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (PubChem CID 129304593) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is 2-[(1S,5R,6R)-6-(aminomethyl)-3-[(1-fluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R,6R)-6-(aminomethyl)-3-[(1-fluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
PubChem CID129304593
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Name2-[(1S,5R,6R)-6-(aminomethyl)-3-[(1-fluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESNC[C@@]1(CC(=O)O)C[C@@H]2CC(CC3(F)CCC3)=C[C@@H]21
InChIInChI=1S/C15H22FNO2/c16-15(2-1-3-15)6-10-4-11-7-14(9-17,8-13(18)19)12(11)5-10/h5,11-12H,1-4,6-9,17H2,(H,18,19)/t11-,12-,14-/m0/s1
InChIKeyZOPNGOHVBPDLMQ-OBJOEFQTSA-N
XLogP2.65
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 52.65
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-[(1S,5R,6R)-6-(aminomethyl)-3-[(1-fluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The IUPAC name of 2-[(1S,5R,6R)-6-(aminomethyl)-3-[(1-fluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (CID 129304593) is 2-[(1S,5R,6R)-6-(aminomethyl)-3-[(1-fluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.
What is the SMILES notation for 2-[(1S,5R,6R)-6-(aminomethyl)-3-[(1-fluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The canonical SMILES for 2-[(1S,5R,6R)-6-(aminomethyl)-3-[(1-fluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is NC[C@@]1(CC(=O)O)C[C@@H]2CC(CC3(F)CCC3)=C[C@@H]21.
What is the InChIKey of 2-[(1S,5R,6R)-6-(aminomethyl)-3-[(1-fluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The InChIKey is ZOPNGOHVBPDLMQ-OBJOEFQTSA-N. The full InChI is InChI=1S/C15H22FNO2/c16-15(2-1-3-15)6-10-4-11-7-14(9-17,8-13(18)19)12(11)5-10/h5,11-12H,1-4,6-9,17H2,(H,18,19)/t11-,12-,14-/m0/s1.
What are the key properties of 2-[(1S,5R,6R)-6-(aminomethyl)-3-[(1-fluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
2-[(1S,5R,6R)-6-(aminomethyl)-3-[(1-fluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid has a molecular weight of 267.34 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R,6R)-6-(aminomethyl)-3-[(1-fluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is sourced from PubChem (CID 129304593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).