3-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid

C14H18N2O4 — CID 61193817

IUPAC3-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
SMILESCC(NC(=O)Nc1cccc(C(=O)O)c1)C1CCCO1
InChIInChI=1S/C14H18N2O4/c1-9(12-6-3-7-20-12)15-14(19)16-11-5-2-4-10(8-11)13(17)18/h2,4-5,8-9,12H,3,6-7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyPZDWTPLIBALQEV-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.07
Rot. Bonds4

About 3-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid

3-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid (PubChem CID 61193817) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
PubChem CID61193817
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
SMILESCC(NC(=O)Nc1cccc(C(=O)O)c1)C1CCCO1
InChIInChI=1S/C14H18N2O4/c1-9(12-6-3-7-20-12)15-14(19)16-11-5-2-4-10(8-11)13(17)18/h2,4-5,8-9,12H,3,6-7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyPZDWTPLIBALQEV-UHFFFAOYSA-N
XLogP2.07
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-acetylphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 3246785
4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61198516
1-(3-nitrophenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 51983154
3-fluoro-4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 63190371
1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 95571029
2-chloro-6-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 63724489
1-(4-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 6468062
1-(3-bromo-4-methoxyphenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 96530944
5-fluoro-2-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61198695
5-bromo-2-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 62074010
3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 839554
1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-pyridin-2-ylurea
CID 94120386

Frequently Asked Questions

What is the IUPAC name of 3-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 3-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid (CID 61193817) is 3-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 3-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 3-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid is CC(NC(=O)Nc1cccc(C(=O)O)c1)C1CCCO1.
What is the InChIKey of 3-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid?
The InChIKey is PZDWTPLIBALQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9(12-6-3-7-20-12)15-14(19)16-11-5-2-4-10(8-11)13(17)18/h2,4-5,8-9,12H,3,6-7H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid?
3-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid has a molecular weight of 278.31 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 61193817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).