(3R)-3-azaniumyl-4-(2-chlorophenyl)butanoate

C10H12ClNO2 — CID 7009706

IUPAC(3R)-3-azaniumyl-4-(2-chlorophenyl)butanoate
SMILES[NH3+][C@@H](CC(=O)[O-])Cc1ccccc1Cl
InChIInChI=1S/C10H12ClNO2/c11-9-4-2-1-3-7(9)5-8(12)6-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m1/s1
InChIKeyURIOIHMVAXZFMB-MRVPVSSYSA-N
MW213.66 g/mol
LogP-0.37
Rot. Bonds4

About (3R)-3-azaniumyl-4-(2-chlorophenyl)butanoate

(3R)-3-azaniumyl-4-(2-chlorophenyl)butanoate (PubChem CID 7009706) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is (3R)-3-azaniumyl-4-(2-chlorophenyl)butanoate.

Molecular Properties

Compound Name(3R)-3-azaniumyl-4-(2-chlorophenyl)butanoate
PubChem CID7009706
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name(3R)-3-azaniumyl-4-(2-chlorophenyl)butanoate
SMILES[NH3+][C@@H](CC(=O)[O-])Cc1ccccc1Cl
InChIInChI=1S/C10H12ClNO2/c11-9-4-2-1-3-7(9)5-8(12)6-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m1/s1
InChIKeyURIOIHMVAXZFMB-MRVPVSSYSA-N
XLogP-0.37
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-chlorophenyl)-3-methylbutan-2-one
CID 59397015
3-bromo-4-(2-chlorophenyl)butan-2-one
CID 62395500
3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid
CID 11207203
(2R)-3-(2-chlorophenyl)-2-methylpropanoic acid
CID 40999440
(3R,6S)-1,8-bis(2-chlorophenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione
CID 54545376
3-[(2-chlorophenyl)methyl]-4-(dimethylamino)butan-2-one
CID 67666684
(2R,4S)-2-amino-4-[(2-chlorophenyl)methyl]pentanedioic acid
CID 10880215
(3R)-3-azaniumyl-3-(2-ethylphenyl)propanoate
CID 7022685
2-[(2-chlorophenyl)methylamino]-3-phenylpropanoic acid
CID 14259182
methyl 3-amino-4-(2-chlorophenyl)butanoate
CID 168922747
2-[(2-chlorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83138130
sodium 4-(2-chlorophenyl)-2-oxobutanoate
CID 168859425

Frequently Asked Questions

What is the IUPAC name of (3R)-3-azaniumyl-4-(2-chlorophenyl)butanoate?
The IUPAC name of (3R)-3-azaniumyl-4-(2-chlorophenyl)butanoate (CID 7009706) is (3R)-3-azaniumyl-4-(2-chlorophenyl)butanoate.
What is the SMILES notation for (3R)-3-azaniumyl-4-(2-chlorophenyl)butanoate?
The canonical SMILES for (3R)-3-azaniumyl-4-(2-chlorophenyl)butanoate is [NH3+][C@@H](CC(=O)[O-])Cc1ccccc1Cl.
What is the InChIKey of (3R)-3-azaniumyl-4-(2-chlorophenyl)butanoate?
The InChIKey is URIOIHMVAXZFMB-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c11-9-4-2-1-3-7(9)5-8(12)6-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m1/s1.
What are the key properties of (3R)-3-azaniumyl-4-(2-chlorophenyl)butanoate?
(3R)-3-azaniumyl-4-(2-chlorophenyl)butanoate has a molecular weight of 213.66 g/mol, XLogP of -0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-azaniumyl-4-(2-chlorophenyl)butanoate is sourced from PubChem (CID 7009706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).