methyl 2-chloro-2-[methyl-(4-methylphenyl)carbamoyl]butanoate

C14H18ClNO3 — CID 139208848

IUPACmethyl 2-chloro-2-[methyl-(4-methylphenyl)carbamoyl]butanoate
SMILESCCC(Cl)(C(=O)OC)C(=O)N(C)c1ccc(C)cc1
InChIInChI=1S/C14H18ClNO3/c1-5-14(15,13(18)19-4)12(17)16(3)11-8-6-10(2)7-9-11/h6-9H,5H2,1-4H3
InChIKeyLFWAFPYQUZCNJA-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.52
Rot. Bonds4

About methyl 2-chloro-2-[methyl-(4-methylphenyl)carbamoyl]butanoate

methyl 2-chloro-2-[methyl-(4-methylphenyl)carbamoyl]butanoate (PubChem CID 139208848) has the molecular formula C14H18ClNO3 and a molecular weight of 283.76 g/mol. Its IUPAC name is methyl 2-chloro-2-[methyl-(4-methylphenyl)carbamoyl]butanoate.

Molecular Properties

Compound Namemethyl 2-chloro-2-[methyl-(4-methylphenyl)carbamoyl]butanoate
PubChem CID139208848
Molecular FormulaC14H18ClNO3
Molecular Weight283.76 g/mol
Exact Mass283.10
IUPAC Namemethyl 2-chloro-2-[methyl-(4-methylphenyl)carbamoyl]butanoate
SMILESCCC(Cl)(C(=O)OC)C(=O)N(C)c1ccc(C)cc1
InChIInChI=1S/C14H18ClNO3/c1-5-14(15,13(18)19-4)12(17)16(3)11-8-6-10(2)7-9-11/h6-9H,5H2,1-4H3
InChIKeyLFWAFPYQUZCNJA-UHFFFAOYSA-N
XLogP2.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[methyl-(4-methylphenyl)carbamoyl]butanoate
CID 115187857
3-amino-N,2,2-trimethyl-N-(4-methylphenyl)propanamide;hydrochloride
CID 119706053
4-[(2-methoxy-2-methylbutanoyl)-methylamino]benzoic acid
CID 114105321
2-(4-aminophenyl)-N,2-dimethyl-N-(4-methylphenyl)propanamide
CID 80555053
ethyl 3-(N,4-dimethylanilino)-3-sulfanylidenepropanoate
CID 10777151
ethyl 2,2-dichloro-2-(4-methylphenyl)acetate
CID 54230467
3-tert-butyl-1-methyl-1-(4-methylphenyl)urea
CID 116655410
diethyl 2-[2-(N,4-dimethylanilino)-2-oxoethyl]propanedioate
CID 135071381
ethane;N-methyl-N-(4-methylphenyl)acetamide
CID 143974566
methyl 2-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-2-ethylbutanoate
CID 22104822
2-amino-N-methyl-N-(4-methylphenyl)acetamide
CID 22617441
dimethyl 2-[4-[ethyl(methyl)amino]phenyl]-2-hydroxypropanedioate
CID 595782

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-2-[methyl-(4-methylphenyl)carbamoyl]butanoate?
The IUPAC name of methyl 2-chloro-2-[methyl-(4-methylphenyl)carbamoyl]butanoate (CID 139208848) is methyl 2-chloro-2-[methyl-(4-methylphenyl)carbamoyl]butanoate.
What is the SMILES notation for methyl 2-chloro-2-[methyl-(4-methylphenyl)carbamoyl]butanoate?
The canonical SMILES for methyl 2-chloro-2-[methyl-(4-methylphenyl)carbamoyl]butanoate is CCC(Cl)(C(=O)OC)C(=O)N(C)c1ccc(C)cc1.
What is the InChIKey of methyl 2-chloro-2-[methyl-(4-methylphenyl)carbamoyl]butanoate?
The InChIKey is LFWAFPYQUZCNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-5-14(15,13(18)19-4)12(17)16(3)11-8-6-10(2)7-9-11/h6-9H,5H2,1-4H3.
What are the key properties of methyl 2-chloro-2-[methyl-(4-methylphenyl)carbamoyl]butanoate?
methyl 2-chloro-2-[methyl-(4-methylphenyl)carbamoyl]butanoate has a molecular weight of 283.76 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-2-[methyl-(4-methylphenyl)carbamoyl]butanoate is sourced from PubChem (CID 139208848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).