4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid

C14H18N2O4 — CID 61198516

IUPAC4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
SMILESCC(NC(=O)Nc1ccc(C(=O)O)cc1)C1CCCO1
InChIInChI=1S/C14H18N2O4/c1-9(12-3-2-8-20-12)15-14(19)16-11-6-4-10(5-7-11)13(17)18/h4-7,9,12H,2-3,8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeySROYNLQVMDDSHG-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.07
Rot. Bonds4

About 4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid

4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid (PubChem CID 61198516) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
PubChem CID61198516
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
SMILESCC(NC(=O)Nc1ccc(C(=O)O)cc1)C1CCCO1
InChIInChI=1S/C14H18N2O4/c1-9(12-3-2-8-20-12)15-14(19)16-11-6-4-10(5-7-11)13(17)18/h4-7,9,12H,2-3,8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeySROYNLQVMDDSHG-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

3-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61193817
1-(4-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 6468062
3-fluoro-4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 63190371
1-(3-acetylphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 3246785
1-(3-bromo-4-methoxyphenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 96530944
N-(4-chlorophenyl)-N'-[1-(oxolan-2-yl)ethyl]oxamide
CID 47229364
5-fluoro-2-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61198695
2-chloro-6-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 63724489
5-bromo-2-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 62074010
1-(3-nitrophenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 51983154
1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-pyridin-2-ylurea
CID 94120386
4-methyl-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
CID 27232652

Frequently Asked Questions

What is the IUPAC name of 4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid (CID 61198516) is 4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid is CC(NC(=O)Nc1ccc(C(=O)O)cc1)C1CCCO1.
What is the InChIKey of 4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid?
The InChIKey is SROYNLQVMDDSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9(12-3-2-8-20-12)15-14(19)16-11-6-4-10(5-7-11)13(17)18/h4-7,9,12H,2-3,8H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid?
4-[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 4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 61198516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).