5-(cyclopropylmethylcarbamoylamino)benzene-1,3-dicarboxylic acid

C13H14N2O5 — CID 61183183

IUPAC5-(cyclopropylmethylcarbamoylamino)benzene-1,3-dicarboxylic acid
SMILESO=C(NCC1CC1)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C13H14N2O5/c16-11(17)8-3-9(12(18)19)5-10(4-8)15-13(20)14-6-7-1-2-7/h3-5,7H,1-2,6H2,(H,16,17)(H,18,19)(H2,14,15,20)
InChIKeyRWLYYUSYFIZBEK-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.61
Rot. Bonds5

About 5-(cyclopropylmethylcarbamoylamino)benzene-1,3-dicarboxylic acid

5-(cyclopropylmethylcarbamoylamino)benzene-1,3-dicarboxylic acid (PubChem CID 61183183) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 5-(cyclopropylmethylcarbamoylamino)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(cyclopropylmethylcarbamoylamino)benzene-1,3-dicarboxylic acid
PubChem CID61183183
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name5-(cyclopropylmethylcarbamoylamino)benzene-1,3-dicarboxylic acid
SMILESO=C(NCC1CC1)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C13H14N2O5/c16-11(17)8-3-9(12(18)19)5-10(4-8)15-13(20)14-6-7-1-2-7/h3-5,7H,1-2,6H2,(H,16,17)(H,18,19)(H2,14,15,20)
InChIKeyRWLYYUSYFIZBEK-UHFFFAOYSA-N
XLogP1.61
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-5-[(3-methylcyclopentyl)methylcarbamoylamino]benzoic acid
CID 107414471
1-(cyclopropylmethyl)-3-(3,5-dimethylphenyl)urea
CID 5188255
5-(cyclopropylmethylcarbamoylamino)-2,3-dimethylbenzoic acid
CID 63023487
4-(cyclopropylmethylcarbamoylamino)-2-hydroxybenzoic acid
CID 61181096
4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 107795723
5-[(2-amino-2-oxoethyl)carbamoylamino]benzene-1,3-dicarboxylic acid
CID 61187988
1-(cyclopropylmethyl)-3-(4-hydroxyphenyl)urea
CID 67194486
5-(prop-2-enylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 61193523
1-(cyclopropylmethyl)-3-(4-iodophenyl)urea
CID 47032047
3-(oxolan-3-ylmethylcarbamoylamino)benzoic acid
CID 55118965
3,5-dichloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid
CID 61182305
3-bromo-5-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid
CID 106021324

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethylcarbamoylamino)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(cyclopropylmethylcarbamoylamino)benzene-1,3-dicarboxylic acid (CID 61183183) is 5-(cyclopropylmethylcarbamoylamino)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(cyclopropylmethylcarbamoylamino)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(cyclopropylmethylcarbamoylamino)benzene-1,3-dicarboxylic acid is O=C(NCC1CC1)Nc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-(cyclopropylmethylcarbamoylamino)benzene-1,3-dicarboxylic acid?
The InChIKey is RWLYYUSYFIZBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c16-11(17)8-3-9(12(18)19)5-10(4-8)15-13(20)14-6-7-1-2-7/h3-5,7H,1-2,6H2,(H,16,17)(H,18,19)(H2,14,15,20).
What are the key properties of 5-(cyclopropylmethylcarbamoylamino)benzene-1,3-dicarboxylic acid?
5-(cyclopropylmethylcarbamoylamino)benzene-1,3-dicarboxylic acid has a molecular weight of 278.26 g/mol, XLogP of 1.61, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethylcarbamoylamino)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 61183183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).