methyl 4-[(4-chlorophenyl)methylamino]-4-oxobutanoate

C12H14ClNO3 — CID 94691458

IUPACmethyl 4-[(4-chlorophenyl)methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO3/c1-17-12(16)7-6-11(15)14-8-9-2-4-10(13)5-3-9/h2-5H,6-8H2,1H3,(H,14,15)
InChIKeyLMHPPJVNOGMOQI-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.91
Rot. Bonds5

About methyl 4-[(4-chlorophenyl)methylamino]-4-oxobutanoate

methyl 4-[(4-chlorophenyl)methylamino]-4-oxobutanoate (PubChem CID 94691458) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is methyl 4-[(4-chlorophenyl)methylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(4-chlorophenyl)methylamino]-4-oxobutanoate
PubChem CID94691458
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Namemethyl 4-[(4-chlorophenyl)methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO3/c1-17-12(16)7-6-11(15)14-8-9-2-4-10(13)5-3-9/h2-5H,6-8H2,1H3,(H,14,15)
InChIKeyLMHPPJVNOGMOQI-UHFFFAOYSA-N
XLogP1.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chlorophenyl)methylamino]-4-oxobutanoic acid
CID 879591
methyl 4-[(4-acetamidophenyl)methylamino]-4-oxobutanoate
CID 59342834
methyl 4-[[4-[(2-methylpropanoylamino)methyl]phenyl]methylamino]-4-oxobutanoate
CID 66826545
methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoate
CID 110779721
methyl 4-[(3-fluoro-4-methoxyphenyl)methylamino]-4-oxobutanoate
CID 94696051
N-[(4-chlorophenyl)methyl]-3-(diethylamino)propanamide
CID 109021668
7-amino-N-[(4-chlorophenyl)methyl]heptanamide
CID 28738770
methyl 4-oxo-4-(quinoxalin-6-ylmethylamino)butanoate
CID 110672198
methyl 4-[(2-chloro-6-fluorophenyl)methylamino]-4-oxobutanoate
CID 94698209
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]acetate
CID 27682247
3-(3-amino-4-methoxyphenyl)-N-[(4-chlorophenyl)methyl]propanamide
CID 94759047
N-[(4-chlorophenyl)methyl]-2-(2-methoxyethylamino)acetamide
CID 78908353

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chlorophenyl)methylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(4-chlorophenyl)methylamino]-4-oxobutanoate (CID 94691458) is methyl 4-[(4-chlorophenyl)methylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(4-chlorophenyl)methylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(4-chlorophenyl)methylamino]-4-oxobutanoate is COC(=O)CCC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of methyl 4-[(4-chlorophenyl)methylamino]-4-oxobutanoate?
The InChIKey is LMHPPJVNOGMOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-17-12(16)7-6-11(15)14-8-9-2-4-10(13)5-3-9/h2-5H,6-8H2,1H3,(H,14,15).
What are the key properties of methyl 4-[(4-chlorophenyl)methylamino]-4-oxobutanoate?
methyl 4-[(4-chlorophenyl)methylamino]-4-oxobutanoate has a molecular weight of 255.70 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chlorophenyl)methylamino]-4-oxobutanoate is sourced from PubChem (CID 94691458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).