3-(4-methoxybutan-2-ylcarbamoyl)benzoic acid

C13H17NO4 — CID 64603087

IUPAC3-(4-methoxybutan-2-ylcarbamoyl)benzoic acid
SMILESCOCCC(C)NC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-9(6-7-18-2)14-12(15)10-4-3-5-11(8-10)13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyVVGCNQQWFSCMNN-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.54
Rot. Bonds6

About 3-(4-methoxybutan-2-ylcarbamoyl)benzoic acid

3-(4-methoxybutan-2-ylcarbamoyl)benzoic acid (PubChem CID 64603087) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-(4-methoxybutan-2-ylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name3-(4-methoxybutan-2-ylcarbamoyl)benzoic acid
PubChem CID64603087
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-(4-methoxybutan-2-ylcarbamoyl)benzoic acid
SMILESCOCCC(C)NC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-9(6-7-18-2)14-12(15)10-4-3-5-11(8-10)13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyVVGCNQQWFSCMNN-UHFFFAOYSA-N
XLogP1.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(4-methoxybutan-2-ylamino)ethoxy]benzoic acid
CID 103254857
3-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)benzamide
CID 64603488
3-[[(2S)-3-methoxybutan-2-yl]carbamoyl]benzoic acid
CID 120700627
N-(1-methoxypropan-2-yl)-3-phenylbenzamide;hydrochloride
CID 172776403
N-(4-methoxybutan-2-yl)-1H-indole-6-carboxamide
CID 62640630
3,5-dibromo-N-(4-methoxybutan-2-yl)benzamide
CID 103908423
3-[(1-amino-1-oxopropan-2-yl)carbamoyl]benzoic acid
CID 43545835
4-methoxy-2-[(3-propan-2-yloxybenzoyl)amino]butanoic acid
CID 62921331
3-benzamidobutyl benzoate
CID 151154190
1-N-butan-2-yl-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 109051451
5-iodo-N-(4-methoxybutan-2-yl)thiophene-3-carboxamide
CID 78948996
N-(4-hydroxybutan-2-yl)-3-methoxybenzamide
CID 81041104

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxybutan-2-ylcarbamoyl)benzoic acid?
The IUPAC name of 3-(4-methoxybutan-2-ylcarbamoyl)benzoic acid (CID 64603087) is 3-(4-methoxybutan-2-ylcarbamoyl)benzoic acid.
What is the SMILES notation for 3-(4-methoxybutan-2-ylcarbamoyl)benzoic acid?
The canonical SMILES for 3-(4-methoxybutan-2-ylcarbamoyl)benzoic acid is COCCC(C)NC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(4-methoxybutan-2-ylcarbamoyl)benzoic acid?
The InChIKey is VVGCNQQWFSCMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(6-7-18-2)14-12(15)10-4-3-5-11(8-10)13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-(4-methoxybutan-2-ylcarbamoyl)benzoic acid?
3-(4-methoxybutan-2-ylcarbamoyl)benzoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxybutan-2-ylcarbamoyl)benzoic acid is sourced from PubChem (CID 64603087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).