methyl 2-[(4-cyanobenzoyl)amino]butanoate

C13H14N2O3 — CID 113252769

IUPACmethyl 2-[(4-cyanobenzoyl)amino]butanoate
SMILESCCC(NC(=O)c1ccc(C#N)cc1)C(=O)OC
InChIInChI=1S/C13H14N2O3/c1-3-11(13(17)18-2)15-12(16)10-6-4-9(8-14)5-7-10/h4-7,11H,3H2,1-2H3,(H,15,16)
InChIKeyUXEURNKTRULIIS-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.24
Rot. Bonds4

About methyl 2-[(4-cyanobenzoyl)amino]butanoate

methyl 2-[(4-cyanobenzoyl)amino]butanoate (PubChem CID 113252769) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl 2-[(4-cyanobenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 2-[(4-cyanobenzoyl)amino]butanoate
PubChem CID113252769
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namemethyl 2-[(4-cyanobenzoyl)amino]butanoate
SMILESCCC(NC(=O)c1ccc(C#N)cc1)C(=O)OC
InChIInChI=1S/C13H14N2O3/c1-3-11(13(17)18-2)15-12(16)10-6-4-9(8-14)5-7-10/h4-7,11H,3H2,1-2H3,(H,15,16)
InChIKeyUXEURNKTRULIIS-UHFFFAOYSA-N
XLogP1.24
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]butanoate
CID 89042744
2-[(4-cyanobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780601
methyl 2-[(4-ethynylbenzoyl)amino]-3-hydroxypropanoate
CID 123386336
methyl 2-(4-cyanoanilino)-3-hydroxypropanoate
CID 62005114
methyl (2S)-2-[(4-cyanobenzoyl)amino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate
CID 57214197
(2R)-2-[(4-cyanobenzoyl)amino]-4-hydroxybutanoic acid
CID 114004976
N-(1-chloro-3-methoxypropan-2-yl)-4-cyanobenzamide
CID 106182364
dimethyl 2-[(4-ethynylbenzoyl)amino]butanedioate
CID 102006236
4-cyano-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]benzamide
CID 7936479
N-(1-bromopropan-2-yl)-4-cyanobenzamide
CID 114310444
methyl (3S)-3-[(4-cyanobenzoyl)amino]-4-iodobutanoate
CID 25140798
decyl (2S)-2-[(4-cyanobenzoyl)amino]propanoate
CID 102421811

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyanobenzoyl)amino]butanoate?
The IUPAC name of methyl 2-[(4-cyanobenzoyl)amino]butanoate (CID 113252769) is methyl 2-[(4-cyanobenzoyl)amino]butanoate.
What is the SMILES notation for methyl 2-[(4-cyanobenzoyl)amino]butanoate?
The canonical SMILES for methyl 2-[(4-cyanobenzoyl)amino]butanoate is CCC(NC(=O)c1ccc(C#N)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-cyanobenzoyl)amino]butanoate?
The InChIKey is UXEURNKTRULIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-3-11(13(17)18-2)15-12(16)10-6-4-9(8-14)5-7-10/h4-7,11H,3H2,1-2H3,(H,15,16).
What are the key properties of methyl 2-[(4-cyanobenzoyl)amino]butanoate?
methyl 2-[(4-cyanobenzoyl)amino]butanoate has a molecular weight of 246.27 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyanobenzoyl)amino]butanoate is sourced from PubChem (CID 113252769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).