4-[1-(oxolan-3-yl)ethylcarbamoyl]benzoic acid

C14H17NO4 — CID 113263166

IUPAC4-[1-(oxolan-3-yl)ethylcarbamoyl]benzoic acid
SMILESCC(NC(=O)c1ccc(C(=O)O)cc1)C1CCOC1
InChIInChI=1S/C14H17NO4/c1-9(12-6-7-19-8-12)15-13(16)10-2-4-11(5-3-10)14(17)18/h2-5,9,12H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyXXHXPIQOTQZVBC-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.54
Rot. Bonds4

About 4-[1-(oxolan-3-yl)ethylcarbamoyl]benzoic acid

4-[1-(oxolan-3-yl)ethylcarbamoyl]benzoic acid (PubChem CID 113263166) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 4-[1-(oxolan-3-yl)ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[1-(oxolan-3-yl)ethylcarbamoyl]benzoic acid
PubChem CID113263166
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name4-[1-(oxolan-3-yl)ethylcarbamoyl]benzoic acid
SMILESCC(NC(=O)c1ccc(C(=O)O)cc1)C1CCOC1
InChIInChI=1S/C14H17NO4/c1-9(12-6-7-19-8-12)15-13(16)10-2-4-11(5-3-10)14(17)18/h2-5,9,12H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyXXHXPIQOTQZVBC-UHFFFAOYSA-N
XLogP1.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(1R)-1-[(3R)-oxolan-3-yl]ethyl]carbamoyl]benzoic acid
CID 124595766
4-[1-(oxolan-3-yl)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 113263165
3-hydroxy-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 113366833
3-hydroxy-4-nitro-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]benzamide
CID 99774885
4-amino-3-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 115649252
5-iodo-N-[1-(oxolan-3-yl)ethyl]thiophene-3-carboxamide
CID 115648944
4-[[(2S)-1-[(3R)-oxolan-3-yl]oxypropan-2-yl]carbamoyl]benzoic acid
CID 125132997
2-iodo-3-methyl-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 113241559
3-[3,5-dimethyl-1-[4-[[(1S)-1-[(3S)-oxolan-3-yl]ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoic acid
CID 124691473
6-(4-bromophenoxy)-N-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]pyridine-3-carboxamide
CID 100623073
5-chloro-2-fluoro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 113241572
2-chloro-5-hydroxy-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 106502198

Frequently Asked Questions

What is the IUPAC name of 4-[1-(oxolan-3-yl)ethylcarbamoyl]benzoic acid?
The IUPAC name of 4-[1-(oxolan-3-yl)ethylcarbamoyl]benzoic acid (CID 113263166) is 4-[1-(oxolan-3-yl)ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 4-[1-(oxolan-3-yl)ethylcarbamoyl]benzoic acid?
The canonical SMILES for 4-[1-(oxolan-3-yl)ethylcarbamoyl]benzoic acid is CC(NC(=O)c1ccc(C(=O)O)cc1)C1CCOC1.
What is the InChIKey of 4-[1-(oxolan-3-yl)ethylcarbamoyl]benzoic acid?
The InChIKey is XXHXPIQOTQZVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-9(12-6-7-19-8-12)15-13(16)10-2-4-11(5-3-10)14(17)18/h2-5,9,12H,6-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[1-(oxolan-3-yl)ethylcarbamoyl]benzoic acid?
4-[1-(oxolan-3-yl)ethylcarbamoyl]benzoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(oxolan-3-yl)ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 113263166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).