1-[[(2-chloro-5-methoxyphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid

C13H15ClN2O4 — CID 115451488

IUPAC1-[[(2-chloro-5-methoxyphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(Cl)c(NC(=O)NCC2(C(=O)O)CC2)c1
InChIInChI=1S/C13H15ClN2O4/c1-20-8-2-3-9(14)10(6-8)16-12(19)15-7-13(4-5-13)11(17)18/h2-3,6H,4-5,7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyREDAHVBTIFGBPV-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.33
Rot. Bonds5

About 1-[[(2-chloro-5-methoxyphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid

1-[[(2-chloro-5-methoxyphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115451488) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 1-[[(2-chloro-5-methoxyphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-chloro-5-methoxyphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115451488
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name1-[[(2-chloro-5-methoxyphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(Cl)c(NC(=O)NCC2(C(=O)O)CC2)c1
InChIInChI=1S/C13H15ClN2O4/c1-20-8-2-3-9(14)10(6-8)16-12(19)15-7-13(4-5-13)11(17)18/h2-3,6H,4-5,7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyREDAHVBTIFGBPV-UHFFFAOYSA-N
XLogP2.33
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(4-methoxyphenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433087
3-[(2-chloro-5-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66164907
(2S)-3-[(2-chloro-5-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 114007392
1-[[(2,5-dichloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 104727751
1-(2-chloro-5-methoxyphenyl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111431527
1-[[(3,5-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312361
1-[[(2-amino-5-methoxybenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115450797
1-[[2-(4-methoxyphenoxy)propanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449554
1-[[(2-bromo-5-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312626
1-[[(2-bromo-3-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 103480827
1-[(2-amino-5-methoxyanilino)methyl]cyclohexane-1-carboxylic acid
CID 88995988
2-[(2-chloro-4-methoxyphenyl)carbamoylamino]acetic acid
CID 82500241

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-chloro-5-methoxyphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(2-chloro-5-methoxyphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid (CID 115451488) is 1-[[(2-chloro-5-methoxyphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-chloro-5-methoxyphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-chloro-5-methoxyphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid is COc1ccc(Cl)c(NC(=O)NCC2(C(=O)O)CC2)c1.
What is the InChIKey of 1-[[(2-chloro-5-methoxyphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is REDAHVBTIFGBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-20-8-2-3-9(14)10(6-8)16-12(19)15-7-13(4-5-13)11(17)18/h2-3,6H,4-5,7H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 1-[[(2-chloro-5-methoxyphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[(2-chloro-5-methoxyphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 298.73 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-chloro-5-methoxyphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115451488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).