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

C15H21F2NO2 — CID 129283496

IUPAC2-[(1S,5R,6R)-6-(aminomethyl)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESNC[C@@]1(CC(=O)O)C[C@@H]2CC(CC3CC(F)(F)C3)=C[C@@H]21
InChIInChI=1S/C15H21F2NO2/c16-15(17)4-10(5-15)1-9-2-11-6-14(8-18,7-13(19)20)12(11)3-9/h3,10-12H,1-2,4-8,18H2,(H,19,20)/t11-,12-,14-/m0/s1
InChIKeySOCMJTSNMUUOFE-OBJOEFQTSA-N
MW285.33 g/mol
LogP2.81
Rot. Bonds5

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

2-[(1S,5R,6R)-6-(aminomethyl)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (PubChem CID 129283496) has the molecular formula C15H21F2NO2 and a molecular weight of 285.33 g/mol. Its IUPAC name is 2-[(1S,5R,6R)-6-(aminomethyl)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R,6R)-6-(aminomethyl)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
PubChem CID129283496
Molecular FormulaC15H21F2NO2
Molecular Weight285.33 g/mol
Exact Mass285.15
IUPAC Name2-[(1S,5R,6R)-6-(aminomethyl)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESNC[C@@]1(CC(=O)O)C[C@@H]2CC(CC3CC(F)(F)C3)=C[C@@H]21
InChIInChI=1S/C15H21F2NO2/c16-15(17)4-10(5-15)1-9-2-11-6-14(8-18,7-13(19)20)12(11)3-9/h3,10-12H,1-2,4-8,18H2,(H,19,20)/t11-,12-,14-/m0/s1
InChIKeySOCMJTSNMUUOFE-OBJOEFQTSA-N
XLogP2.81
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.81
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-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The IUPAC name of 2-[(1S,5R,6R)-6-(aminomethyl)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (CID 129283496) is 2-[(1S,5R,6R)-6-(aminomethyl)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.
What is the SMILES notation for 2-[(1S,5R,6R)-6-(aminomethyl)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The canonical SMILES for 2-[(1S,5R,6R)-6-(aminomethyl)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is NC[C@@]1(CC(=O)O)C[C@@H]2CC(CC3CC(F)(F)C3)=C[C@@H]21.
What is the InChIKey of 2-[(1S,5R,6R)-6-(aminomethyl)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The InChIKey is SOCMJTSNMUUOFE-OBJOEFQTSA-N. The full InChI is InChI=1S/C15H21F2NO2/c16-15(17)4-10(5-15)1-9-2-11-6-14(8-18,7-13(19)20)12(11)3-9/h3,10-12H,1-2,4-8,18H2,(H,19,20)/t11-,12-,14-/m0/s1.
What are the key properties of 2-[(1S,5R,6R)-6-(aminomethyl)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
2-[(1S,5R,6R)-6-(aminomethyl)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid has a molecular weight of 285.33 g/mol, XLogP of 2.81, 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-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is sourced from PubChem (CID 129283496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).