2-[(2,5-dimethylphenyl)carbamoyloxy]butanoic acid

C13H17NO4 — CID 175493972

IUPAC2-[(2,5-dimethylphenyl)carbamoyloxy]butanoic acid
SMILESCCC(OC(=O)Nc1cc(C)ccc1C)C(=O)O
InChIInChI=1S/C13H17NO4/c1-4-11(12(15)16)18-13(17)14-10-7-8(2)5-6-9(10)3/h5-7,11H,4H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyITAWAGOAKNSOQP-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.72
Rot. Bonds4

About 2-[(2,5-dimethylphenyl)carbamoyloxy]butanoic acid

2-[(2,5-dimethylphenyl)carbamoyloxy]butanoic acid (PubChem CID 175493972) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)carbamoyloxy]butanoic acid.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)carbamoyloxy]butanoic acid
PubChem CID175493972
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[(2,5-dimethylphenyl)carbamoyloxy]butanoic acid
SMILESCCC(OC(=O)Nc1cc(C)ccc1C)C(=O)O
InChIInChI=1S/C13H17NO4/c1-4-11(12(15)16)18-13(17)14-10-7-8(2)5-6-9(10)3/h5-7,11H,4H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyITAWAGOAKNSOQP-UHFFFAOYSA-N
XLogP2.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(2,5-dimethylphenyl)-2-phenoxybutanamide
CID 871725
[1-(2,5-dimethylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate
CID 23888231
(2R)-N-(2,5-dimethylphenyl)-2-(4-methoxyphenoxy)butanamide
CID 42082545
2-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 82180582
(2R)-N-(2,5-dimethylphenyl)-2-(4-ethylphenoxy)butanamide
CID 99133056
2-[(2,5-dimethylphenyl)methoxy]butanoic acid
CID 91576786
(2S,3R)-N-(2,5-dimethylphenyl)-3-methyl-2-phenylpentanamide
CID 8712534
(2S)-2-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]butanoic acid
CID 121268828
2-(3-chlorophenoxy)-N-(2,5-dimethylphenyl)butanamide
CID 43905074
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-phenylbutanoate
CID 46629703
2-[(2,5-dimethylphenyl)carbamoylamino]pentanoic acid
CID 61199945
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)carbamoyloxy]butanoic acid?
The IUPAC name of 2-[(2,5-dimethylphenyl)carbamoyloxy]butanoic acid (CID 175493972) is 2-[(2,5-dimethylphenyl)carbamoyloxy]butanoic acid.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)carbamoyloxy]butanoic acid?
The canonical SMILES for 2-[(2,5-dimethylphenyl)carbamoyloxy]butanoic acid is CCC(OC(=O)Nc1cc(C)ccc1C)C(=O)O.
What is the InChIKey of 2-[(2,5-dimethylphenyl)carbamoyloxy]butanoic acid?
The InChIKey is ITAWAGOAKNSOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-4-11(12(15)16)18-13(17)14-10-7-8(2)5-6-9(10)3/h5-7,11H,4H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 2-[(2,5-dimethylphenyl)carbamoyloxy]butanoic acid?
2-[(2,5-dimethylphenyl)carbamoyloxy]butanoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)carbamoyloxy]butanoic acid is sourced from PubChem (CID 175493972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).