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

C14H21NO2 — CID 67199056

IUPAC2-[(1R,5R,6R)-6-(aminomethyl)-3-cyclobutyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESNC[C@@]1(CC(=O)O)C[C@H]2CC(C3CCC3)=C[C@@H]21
InChIInChI=1S/C14H21NO2/c15-8-14(7-13(16)17)6-11-4-10(5-12(11)14)9-2-1-3-9/h5,9,11-12H,1-4,6-8,15H2,(H,16,17)/t11-,12+,14+/m1/s1
InChIKeyFPHCBIUXVXDUHY-DYEKYZERSA-N
MW235.33 g/mol
LogP2.17
Rot. Bonds4

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

2-[(1R,5R,6R)-6-(aminomethyl)-3-cyclobutyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (PubChem CID 67199056) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[(1R,5R,6R)-6-(aminomethyl)-3-cyclobutyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5R,6R)-6-(aminomethyl)-3-cyclobutyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
PubChem CID67199056
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-[(1R,5R,6R)-6-(aminomethyl)-3-cyclobutyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESNC[C@@]1(CC(=O)O)C[C@H]2CC(C3CCC3)=C[C@@H]21
InChIInChI=1S/C14H21NO2/c15-8-14(7-13(16)17)6-11-4-10(5-12(11)14)9-2-1-3-9/h5,9,11-12H,1-4,6-8,15H2,(H,16,17)/t11-,12+,14+/m1/s1
InChIKeyFPHCBIUXVXDUHY-DYEKYZERSA-N
XLogP2.17
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.17
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,5R,6R)-6-(aminomethyl)-3-cyclobutyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The IUPAC name of 2-[(1R,5R,6R)-6-(aminomethyl)-3-cyclobutyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (CID 67199056) is 2-[(1R,5R,6R)-6-(aminomethyl)-3-cyclobutyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.
What is the SMILES notation for 2-[(1R,5R,6R)-6-(aminomethyl)-3-cyclobutyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The canonical SMILES for 2-[(1R,5R,6R)-6-(aminomethyl)-3-cyclobutyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is NC[C@@]1(CC(=O)O)C[C@H]2CC(C3CCC3)=C[C@@H]21.
What is the InChIKey of 2-[(1R,5R,6R)-6-(aminomethyl)-3-cyclobutyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The InChIKey is FPHCBIUXVXDUHY-DYEKYZERSA-N. The full InChI is InChI=1S/C14H21NO2/c15-8-14(7-13(16)17)6-11-4-10(5-12(11)14)9-2-1-3-9/h5,9,11-12H,1-4,6-8,15H2,(H,16,17)/t11-,12+,14+/m1/s1.
What are the key properties of 2-[(1R,5R,6R)-6-(aminomethyl)-3-cyclobutyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
2-[(1R,5R,6R)-6-(aminomethyl)-3-cyclobutyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid has a molecular weight of 235.33 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5R,6R)-6-(aminomethyl)-3-cyclobutyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is sourced from PubChem (CID 67199056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).