ethyl (4R)-6-benzamido-4-cyano-6-oxohexanoate

C16H18N2O4 — CID 134840423

IUPACethyl (4R)-6-benzamido-4-cyano-6-oxohexanoate
SMILESCCOC(=O)CC[C@@H](C#N)CC(=O)NC(=O)c1ccccc1
InChIInChI=1S/C16H18N2O4/c1-2-22-15(20)9-8-12(11-17)10-14(19)18-16(21)13-6-4-3-5-7-13/h3-7,12H,2,8-10H2,1H3,(H,18,19,21)/t12-/m1/s1
InChIKeyHLXVNKGXJUQIJN-GFCCVEGCSA-N
MW302.33 g/mol
LogP1.82
Rot. Bonds7

About ethyl (4R)-6-benzamido-4-cyano-6-oxohexanoate

ethyl (4R)-6-benzamido-4-cyano-6-oxohexanoate (PubChem CID 134840423) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl (4R)-6-benzamido-4-cyano-6-oxohexanoate.

Molecular Properties

Compound Nameethyl (4R)-6-benzamido-4-cyano-6-oxohexanoate
PubChem CID134840423
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Nameethyl (4R)-6-benzamido-4-cyano-6-oxohexanoate
SMILESCCOC(=O)CC[C@@H](C#N)CC(=O)NC(=O)c1ccccc1
InChIInChI=1S/C16H18N2O4/c1-2-22-15(20)9-8-12(11-17)10-14(19)18-16(21)13-6-4-3-5-7-13/h3-7,12H,2,8-10H2,1H3,(H,18,19,21)/t12-/m1/s1
InChIKeyHLXVNKGXJUQIJN-GFCCVEGCSA-N
XLogP1.82
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-Benzamido-2-oxoethyl) cyclobutanecarboxylate
CID 7717326
(2-Benzamido-2-oxoethyl) 2-methylcyclopropane-1-carboxylate
CID 16282070
Cyanomethyl 6-benzamidohexanoate
CID 90672843
Ethyl 6-(benzoylamino)hexanoate
CID 230594
Cyanomethyl 4-benzamidobutanoate
CID 31745817
cyanomethyl (2S)-2-benzamido-4-methylpentanoate
CID 90672840
Cyanomethyl 2-benzamido-3-methylpentanoate
CID 90672841
beta-Alanine, N-(4-fluorobenzoyl)-, hexyl ester
CID 91711932
beta-Alanine, N-(3-fluorobenzoyl)-, hexyl ester
CID 91711933
methyl (3R)-5-benzamido-2-cyano-3-(4-fluorophenyl)-5-oxopentanoate
CID 11773030
methyl (3S)-5-benzamido-2-cyano-3-(4-fluorophenyl)-5-oxopentanoate
CID 134918017
ethyl 2-[(1S,4S,5S)-4-[[(4-cyanobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate
CID 38029812

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-benzamido-4-cyano-6-oxohexanoate?
The IUPAC name of ethyl (4R)-6-benzamido-4-cyano-6-oxohexanoate (CID 134840423) is ethyl (4R)-6-benzamido-4-cyano-6-oxohexanoate.
What is the SMILES notation for ethyl (4R)-6-benzamido-4-cyano-6-oxohexanoate?
The canonical SMILES for ethyl (4R)-6-benzamido-4-cyano-6-oxohexanoate is CCOC(=O)CC[C@@H](C#N)CC(=O)NC(=O)c1ccccc1.
What is the InChIKey of ethyl (4R)-6-benzamido-4-cyano-6-oxohexanoate?
The InChIKey is HLXVNKGXJUQIJN-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-2-22-15(20)9-8-12(11-17)10-14(19)18-16(21)13-6-4-3-5-7-13/h3-7,12H,2,8-10H2,1H3,(H,18,19,21)/t12-/m1/s1.
What are the key properties of ethyl (4R)-6-benzamido-4-cyano-6-oxohexanoate?
ethyl (4R)-6-benzamido-4-cyano-6-oxohexanoate has a molecular weight of 302.33 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-benzamido-4-cyano-6-oxohexanoate is sourced from PubChem (CID 134840423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).