methyl 2-[(3-chloro-4-methylphenyl)carbamoylamino]propanoate

C12H15ClN2O3 — CID 3416421

IUPACmethyl 2-[(3-chloro-4-methylphenyl)carbamoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C12H15ClN2O3/c1-7-4-5-9(6-10(7)13)15-12(17)14-8(2)11(16)18-3/h4-6,8H,1-3H3,(H2,14,15,17)
InChIKeyBNLOUCRXSTUEJW-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.33
Rot. Bonds3

About methyl 2-[(3-chloro-4-methylphenyl)carbamoylamino]propanoate

methyl 2-[(3-chloro-4-methylphenyl)carbamoylamino]propanoate (PubChem CID 3416421) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is methyl 2-[(3-chloro-4-methylphenyl)carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-chloro-4-methylphenyl)carbamoylamino]propanoate
PubChem CID3416421
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Namemethyl 2-[(3-chloro-4-methylphenyl)carbamoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C12H15ClN2O3/c1-7-4-5-9(6-10(7)13)15-12(17)14-8(2)11(16)18-3/h4-6,8H,1-3H3,(H2,14,15,17)
InChIKeyBNLOUCRXSTUEJW-UHFFFAOYSA-N
XLogP2.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887138
1-(1-aminopropan-2-yl)-3-(3-chloro-4-methylphenyl)urea
CID 63731547
2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-propylpropanamide
CID 47112271
methyl 3-[(3-chloro-4-methylphenyl)carbamoylamino]-2-hydroxypropanoate
CID 103878988
1-(3-chloro-4-methylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]urea
CID 24612359
1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3,4-dichlorophenyl)urea
CID 61122804
2-bromo-5-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]benzoic acid
CID 115296804
1-(2-aminopropyl)-3-(3-chloro-4-methylphenyl)urea
CID 63733150
2-amino-N-(3-chloro-4-methylphenyl)propanamide
CID 24694047
methyl 2-[(4-carbamoylphenyl)carbamoylamino]propanoate
CID 70407448
(2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide
CID 127038916
(2S)-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid
CID 945760

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloro-4-methylphenyl)carbamoylamino]propanoate?
The IUPAC name of methyl 2-[(3-chloro-4-methylphenyl)carbamoylamino]propanoate (CID 3416421) is methyl 2-[(3-chloro-4-methylphenyl)carbamoylamino]propanoate.
What is the SMILES notation for methyl 2-[(3-chloro-4-methylphenyl)carbamoylamino]propanoate?
The canonical SMILES for methyl 2-[(3-chloro-4-methylphenyl)carbamoylamino]propanoate is COC(=O)C(C)NC(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of methyl 2-[(3-chloro-4-methylphenyl)carbamoylamino]propanoate?
The InChIKey is BNLOUCRXSTUEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-7-4-5-9(6-10(7)13)15-12(17)14-8(2)11(16)18-3/h4-6,8H,1-3H3,(H2,14,15,17).
What are the key properties of methyl 2-[(3-chloro-4-methylphenyl)carbamoylamino]propanoate?
methyl 2-[(3-chloro-4-methylphenyl)carbamoylamino]propanoate has a molecular weight of 270.72 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chloro-4-methylphenyl)carbamoylamino]propanoate is sourced from PubChem (CID 3416421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).