2-[[(1R)-1-(3-methylphenyl)ethyl]carbamoyl]benzoic acid

C17H17NO3 — CID 81369000

IUPAC2-[[(1R)-1-(3-methylphenyl)ethyl]carbamoyl]benzoic acid
SMILESCc1cccc([C@@H](C)NC(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C17H17NO3/c1-11-6-5-7-13(10-11)12(2)18-16(19)14-8-3-4-9-15(14)17(20)21/h3-10,12H,1-2H3,(H,18,19)(H,20,21)/t12-/m1/s1
InChIKeyVWBVPKJUKKMESH-GFCCVEGCSA-N
MW283.33 g/mol
LogP3.18
Rot. Bonds4

About 2-[[(1R)-1-(3-methylphenyl)ethyl]carbamoyl]benzoic acid

2-[[(1R)-1-(3-methylphenyl)ethyl]carbamoyl]benzoic acid (PubChem CID 81369000) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[[(1R)-1-(3-methylphenyl)ethyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-(3-methylphenyl)ethyl]carbamoyl]benzoic acid
PubChem CID81369000
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name2-[[(1R)-1-(3-methylphenyl)ethyl]carbamoyl]benzoic acid
SMILESCc1cccc([C@@H](C)NC(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C17H17NO3/c1-11-6-5-7-13(10-11)12(2)18-16(19)14-8-3-4-9-15(14)17(20)21/h3-10,12H,1-2H3,(H,18,19)(H,20,21)/t12-/m1/s1
InChIKeyVWBVPKJUKKMESH-GFCCVEGCSA-N
XLogP3.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(ethylamino)-N-[(1R)-1-(3-methylphenyl)ethyl]benzamide
CID 81368098
2-[1-(4-chlorophenyl)ethylcarbamoyl]benzoic acid
CID 43399735
2-[2,6-bis(1-phenylethylcarbamoyl)phenyl]-1-N,3-N-bis(1-phenylethyl)benzene-1,3-dicarboxamide
CID 570721
2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]benzoic acid
CID 81356390
2-methyl-N-[(1R)-1-phenylethyl]benzamide
CID 681346
phenyl N-[(1R)-1-(3-methylphenyl)ethyl]carbamate
CID 81360922
2-fluoro-4-methyl-N-(1-phenylethyl)benzamide
CID 79770350
2-N-(1-phenylethyl)benzene-1,2-dicarboxamide
CID 22396198
2-[[(1S)-1-phenylethyl]carbamoyl]benzoate
CID 6929624
(2S)-2-amino-N-[(1S)-1-(3-methylphenyl)ethyl]propanamide
CID 81361090
4-[[(1R)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoic acid
CID 81363109
2-amino-3-methyl-N-[(1R)-1-phenylethyl]benzamide
CID 30117627

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(3-methylphenyl)ethyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[(1R)-1-(3-methylphenyl)ethyl]carbamoyl]benzoic acid (CID 81369000) is 2-[[(1R)-1-(3-methylphenyl)ethyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-(3-methylphenyl)ethyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-(3-methylphenyl)ethyl]carbamoyl]benzoic acid is Cc1cccc([C@@H](C)NC(=O)c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[[(1R)-1-(3-methylphenyl)ethyl]carbamoyl]benzoic acid?
The InChIKey is VWBVPKJUKKMESH-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17NO3/c1-11-6-5-7-13(10-11)12(2)18-16(19)14-8-3-4-9-15(14)17(20)21/h3-10,12H,1-2H3,(H,18,19)(H,20,21)/t12-/m1/s1.
What are the key properties of 2-[[(1R)-1-(3-methylphenyl)ethyl]carbamoyl]benzoic acid?
2-[[(1R)-1-(3-methylphenyl)ethyl]carbamoyl]benzoic acid has a molecular weight of 283.33 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(3-methylphenyl)ethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 81369000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).