methyl (Z)-3-amino-2-[(3-chloro-2-methylphenyl)carbamoyl]but-2-enoate

C13H15ClN2O3 — CID 134086828

IUPACmethyl (Z)-3-amino-2-[(3-chloro-2-methylphenyl)carbamoyl]but-2-enoate
SMILESCOC(=O)/C(C(=O)Nc1cccc(Cl)c1C)=C(/C)N
InChIInChI=1S/C13H15ClN2O3/c1-7-9(14)5-4-6-10(7)16-12(17)11(8(2)15)13(18)19-3/h4-6H,15H2,1-3H3,(H,16,17)/b11-8-
InChIKeyVFIDCAFGCGEIBZ-FLIBITNWSA-N
MW282.73 g/mol
LogP1.99
Rot. Bonds3

About methyl (Z)-3-amino-2-[(3-chloro-2-methylphenyl)carbamoyl]but-2-enoate

methyl (Z)-3-amino-2-[(3-chloro-2-methylphenyl)carbamoyl]but-2-enoate (PubChem CID 134086828) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is methyl (Z)-3-amino-2-[(3-chloro-2-methylphenyl)carbamoyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-amino-2-[(3-chloro-2-methylphenyl)carbamoyl]but-2-enoate
PubChem CID134086828
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Namemethyl (Z)-3-amino-2-[(3-chloro-2-methylphenyl)carbamoyl]but-2-enoate
SMILESCOC(=O)/C(C(=O)Nc1cccc(Cl)c1C)=C(/C)N
InChIInChI=1S/C13H15ClN2O3/c1-7-9(14)5-4-6-10(7)16-12(17)11(8(2)15)13(18)19-3/h4-6H,15H2,1-3H3,(H,16,17)/b11-8-
InChIKeyVFIDCAFGCGEIBZ-FLIBITNWSA-N
XLogP1.99
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-2-methylphenyl)-N'-(2-methoxyphenyl)oxamide
CID 45000336
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
N-(3-chloro-2-methylphenyl)-2-methylpropanamide
CID 2057455
N-(3-chloro-2-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80590922
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
3-amino-N-(3-chloro-2-methylphenyl)-3-hydroxyimino-2-methylpropanamide
CID 76926908
2-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)-2-oxoacetamide
CID 47335495
2-bromo-N-(3-chloro-2-methylphenyl)acetamide
CID 3414721
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
1-(3-chloro-2-methylphenyl)-3-(2-methylphenyl)urea
CID 19165606
2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetic acid
CID 43466013
N-(3-chloro-2-methylphenyl)-3-methyl-2-sulfanylbutanamide
CID 107020086

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-amino-2-[(3-chloro-2-methylphenyl)carbamoyl]but-2-enoate?
The IUPAC name of methyl (Z)-3-amino-2-[(3-chloro-2-methylphenyl)carbamoyl]but-2-enoate (CID 134086828) is methyl (Z)-3-amino-2-[(3-chloro-2-methylphenyl)carbamoyl]but-2-enoate.
What is the SMILES notation for methyl (Z)-3-amino-2-[(3-chloro-2-methylphenyl)carbamoyl]but-2-enoate?
The canonical SMILES for methyl (Z)-3-amino-2-[(3-chloro-2-methylphenyl)carbamoyl]but-2-enoate is COC(=O)/C(C(=O)Nc1cccc(Cl)c1C)=C(/C)N.
What is the InChIKey of methyl (Z)-3-amino-2-[(3-chloro-2-methylphenyl)carbamoyl]but-2-enoate?
The InChIKey is VFIDCAFGCGEIBZ-FLIBITNWSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-7-9(14)5-4-6-10(7)16-12(17)11(8(2)15)13(18)19-3/h4-6H,15H2,1-3H3,(H,16,17)/b11-8-.
What are the key properties of methyl (Z)-3-amino-2-[(3-chloro-2-methylphenyl)carbamoyl]but-2-enoate?
methyl (Z)-3-amino-2-[(3-chloro-2-methylphenyl)carbamoyl]but-2-enoate has a molecular weight of 282.73 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-amino-2-[(3-chloro-2-methylphenyl)carbamoyl]but-2-enoate is sourced from PubChem (CID 134086828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).