2-[(1S,5R,6S)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoic acid

C16H20ClNO2 — CID 57467463

IUPAC2-[(1S,5R,6S)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)N1C[C@H]2C[C@H](c3ccc(Cl)cc3)[C@H]2C1
InChIInChI=1S/C16H20ClNO2/c1-16(2,15(19)20)18-8-11-7-13(14(11)9-18)10-3-5-12(17)6-4-10/h3-6,11,13-14H,7-9H2,1-2H3,(H,19,20)/t11-,13-,14+/m1/s1
InChIKeyDYXMBYBHIMWJHL-BNOWGMLFSA-N
MW293.79 g/mol
LogP3.24
Rot. Bonds3

About 2-[(1S,5R,6S)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoic acid

2-[(1S,5R,6S)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoic acid (PubChem CID 57467463) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is 2-[(1S,5R,6S)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(1S,5R,6S)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoic acid
PubChem CID57467463
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name2-[(1S,5R,6S)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)N1C[C@H]2C[C@H](c3ccc(Cl)cc3)[C@H]2C1
InChIInChI=1S/C16H20ClNO2/c1-16(2,15(19)20)18-8-11-7-13(14(11)9-18)10-3-5-12(17)6-4-10/h3-6,11,13-14H,7-9H2,1-2H3,(H,19,20)/t11-,13-,14+/m1/s1
InChIKeyDYXMBYBHIMWJHL-BNOWGMLFSA-N
XLogP3.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3R)-3-(3-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]propanoic acid
CID 171359057
3-[3-(4-Chlorophenyl)pyrrolidin-1-yl]propanoic acid
CID 19847329
2-[2-[(4-Chlorophenyl)methyl]-3-methylpyrrolidin-1-yl]-2-methylbutanoic acid
CID 56983890
2-[6-(4-Chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoic acid
CID 68406355
2-[(1R,5S,6R)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoic acid
CID 68406357
2-[[1-(4-Chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]butanoic acid
CID 68987388
2-[[1-(4-Chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]-2-ethyl-3-methylbutanoic acid
CID 68992546
methyl 2-[(1R*,5S*,6R*)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]hept-3-yl]-2-methylpropanoate
CID 86646769
(2R)-2-[carboxymethyl-[2-(4-chlorophenyl)ethyl]amino]propanoic acid
CID 91146536
methyl 1-[[(2S)-3-(4-chlorophenyl)-2-methylpropyl]-methylamino]cyclobutane-1-carboxylate
CID 170197388
Ethyl 2-[3-(4-chlorophenyl)pyrrolidin-1-yl]propanoate
CID 174513327
2-[4-(4-Chlorophenyl)piperidin-1-yl]propanoic acid
CID 17803105

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R,6S)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[(1S,5R,6S)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoic acid (CID 57467463) is 2-[(1S,5R,6S)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(1S,5R,6S)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(1S,5R,6S)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)N1C[C@H]2C[C@H](c3ccc(Cl)cc3)[C@H]2C1.
What is the InChIKey of 2-[(1S,5R,6S)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoic acid?
The InChIKey is DYXMBYBHIMWJHL-BNOWGMLFSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-16(2,15(19)20)18-8-11-7-13(14(11)9-18)10-3-5-12(17)6-4-10/h3-6,11,13-14H,7-9H2,1-2H3,(H,19,20)/t11-,13-,14+/m1/s1.
What are the key properties of 2-[(1S,5R,6S)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoic acid?
2-[(1S,5R,6S)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoic acid has a molecular weight of 293.79 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R,6S)-6-(4-chlorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 57467463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).