[(1S)-1-cyanoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate

C14H16N2O3 — CID 7885185

IUPAC[(1S)-1-cyanoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)O[C@@H](C)C#N)cc1C
InChIInChI=1S/C14H16N2O3/c1-9-4-5-12(6-10(9)2)14(18)16-8-13(17)19-11(3)7-15/h4-6,11H,8H2,1-3H3,(H,16,18)/t11-/m0/s1
InChIKeyYSZKETMFBZKFID-NSHDSACASA-N
MW260.29 g/mol
LogP1.49
Rot. Bonds4

About [(1S)-1-cyanoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate

[(1S)-1-cyanoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate (PubChem CID 7885185) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
PubChem CID7885185
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name[(1S)-1-cyanoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)O[C@@H](C)C#N)cc1C
InChIInChI=1S/C14H16N2O3/c1-9-4-5-12(6-10(9)2)14(18)16-8-13(17)19-11(3)7-15/h4-6,11H,8H2,1-3H3,(H,16,18)/t11-/m0/s1
InChIKeyYSZKETMFBZKFID-NSHDSACASA-N
XLogP1.49
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyanoethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 18206879
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 42969066
[(1S)-1-cyanoethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 7885658
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 42969065
[(1R)-1-cyanoethyl] 2-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]acetate
CID 7979620
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885174
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885211
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885202
[(1R)-1-cyanoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 7843849
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 2102964
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 51419493
[2-(dimethylamino)-2-oxo-1-phenylethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 55390247

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The IUPAC name of [(1S)-1-cyanoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate (CID 7885185) is [(1S)-1-cyanoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate.
What is the SMILES notation for [(1S)-1-cyanoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The canonical SMILES for [(1S)-1-cyanoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)O[C@@H](C)C#N)cc1C.
What is the InChIKey of [(1S)-1-cyanoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The InChIKey is YSZKETMFBZKFID-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9-4-5-12(6-10(9)2)14(18)16-8-13(17)19-11(3)7-15/h4-6,11H,8H2,1-3H3,(H,16,18)/t11-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
[(1S)-1-cyanoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate has a molecular weight of 260.29 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate is sourced from PubChem (CID 7885185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).