3-(oxolan-3-ylmethylcarbamoylamino)benzoic acid

C13H16N2O4 — CID 55118965

IUPAC3-(oxolan-3-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCC1CCOC1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H16N2O4/c16-12(17)10-2-1-3-11(6-10)15-13(18)14-7-9-4-5-19-8-9/h1-3,6,9H,4-5,7-8H2,(H,16,17)(H2,14,15,18)
InChIKeyFSDGTWQKSSPEMO-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.54
Rot. Bonds4

About 3-(oxolan-3-ylmethylcarbamoylamino)benzoic acid

3-(oxolan-3-ylmethylcarbamoylamino)benzoic acid (PubChem CID 55118965) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-(oxolan-3-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-(oxolan-3-ylmethylcarbamoylamino)benzoic acid
PubChem CID55118965
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-(oxolan-3-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCC1CCOC1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H16N2O4/c16-12(17)10-2-1-3-11(6-10)15-13(18)14-7-9-4-5-19-8-9/h1-3,6,9H,4-5,7-8H2,(H,16,17)(H2,14,15,18)
InChIKeyFSDGTWQKSSPEMO-UHFFFAOYSA-N
XLogP1.54
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(oxolan-3-ylmethylcarbamoylamino)phenoxy]acetic acid
CID 62822807
1-[3-(1-hydroxyethyl)phenyl]-3-(oxolan-3-ylmethyl)urea
CID 62824753
1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-(oxan-3-ylmethyl)urea
CID 118776151
2-methoxy-4-(oxolan-3-ylmethylcarbamoylamino)benzoic acid
CID 107209471
3-[7-(oxan-4-ylmethylcarbamoylamino)quinolin-3-yl]benzoic acid
CID 177379567
2-methoxy-N-[3-(oxan-4-ylmethylcarbamoylamino)phenyl]acetamide
CID 118763767
3-(oxolan-3-ylmethylcarbamoylamino)pyridine-2-carboxylic acid
CID 104743585
5-(cyclopropylmethylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 61183183
4-fluoro-3-(oxan-4-ylmethylcarbamoylamino)benzoic acid
CID 63705581
2-[5-(oxolan-3-ylmethylcarbamoylamino)-2-pyridinyl]acetic acid
CID 107340659
1-[(oxolan-3-ylmethylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 113309357
N-ethyl-N-[[(3R)-oxolan-3-yl]methyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 94800494

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-3-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 3-(oxolan-3-ylmethylcarbamoylamino)benzoic acid (CID 55118965) is 3-(oxolan-3-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-(oxolan-3-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-(oxolan-3-ylmethylcarbamoylamino)benzoic acid is O=C(NCC1CCOC1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(oxolan-3-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is FSDGTWQKSSPEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-12(17)10-2-1-3-11(6-10)15-13(18)14-7-9-4-5-19-8-9/h1-3,6,9H,4-5,7-8H2,(H,16,17)(H2,14,15,18).
What are the key properties of 3-(oxolan-3-ylmethylcarbamoylamino)benzoic acid?
3-(oxolan-3-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-3-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 55118965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).