methyl 4-[(2S)-6-cyano-1-methoxy-1-oxohexan-2-yl]benzoate

C16H19NO4 — CID 162514870

IUPACmethyl 4-[(2S)-6-cyano-1-methoxy-1-oxohexan-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H](CCCCC#N)C(=O)OC)cc1
InChIInChI=1S/C16H19NO4/c1-20-15(18)13-9-7-12(8-10-13)14(16(19)21-2)6-4-3-5-11-17/h7-10,14H,3-6H2,1-2H3/t14-/m0/s1
InChIKeyYHPGQCHNSLHXEH-AWEZNQCLSA-N
MW289.33 g/mol
LogP2.81
Rot. Bonds7

About methyl 4-[(2S)-6-cyano-1-methoxy-1-oxohexan-2-yl]benzoate

methyl 4-[(2S)-6-cyano-1-methoxy-1-oxohexan-2-yl]benzoate (PubChem CID 162514870) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 4-[(2S)-6-cyano-1-methoxy-1-oxohexan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-6-cyano-1-methoxy-1-oxohexan-2-yl]benzoate
PubChem CID162514870
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl 4-[(2S)-6-cyano-1-methoxy-1-oxohexan-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H](CCCCC#N)C(=O)OC)cc1
InChIInChI=1S/C16H19NO4/c1-20-15(18)13-9-7-12(8-10-13)14(16(19)21-2)6-4-3-5-11-17/h7-10,14H,3-6H2,1-2H3/t14-/m0/s1
InChIKeyYHPGQCHNSLHXEH-AWEZNQCLSA-N
XLogP2.81
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[(2S)-6-cyano-1-methoxy-1-oxohexan-2-yl]benzoate with MolForge

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Related Compounds

4-(6-cyano-1-methoxy-1-oxohexan-2-yl)-2-methylbenzoic acid
CID 175200699
methyl 4-(3-cyano-1-methylsulfonyloxypropyl)benzoate
CID 141461850
methyl 4-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]benzoate
CID 129383428
methyl 4-(1-amino-2-methoxy-2-oxoethyl)benzoate
CID 10082311
methyl 4-(1-cyanopentyl)benzoate
CID 135008260
methyl 4-(3-cyano-1,2-dihydroxypropyl)benzoate
CID 171901251
methyl 4-[(1R)-1,5-diaminopentyl]benzoate
CID 171212670
methyl 2-phenylheptanoate
CID 143443478
methyl 4-(1-bromo-2-methoxy-2-oxoethyl)benzoate
CID 121006519
methyl 4-[cyano(ethylamino)methyl]benzoate
CID 43345098
methyl 4-[(2-cyanoethylamino)methyl]benzoate
CID 28728386
methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride
CID 171232285

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-6-cyano-1-methoxy-1-oxohexan-2-yl]benzoate?
The IUPAC name of methyl 4-[(2S)-6-cyano-1-methoxy-1-oxohexan-2-yl]benzoate (CID 162514870) is methyl 4-[(2S)-6-cyano-1-methoxy-1-oxohexan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S)-6-cyano-1-methoxy-1-oxohexan-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2S)-6-cyano-1-methoxy-1-oxohexan-2-yl]benzoate is COC(=O)c1ccc([C@H](CCCCC#N)C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(2S)-6-cyano-1-methoxy-1-oxohexan-2-yl]benzoate?
The InChIKey is YHPGQCHNSLHXEH-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19NO4/c1-20-15(18)13-9-7-12(8-10-13)14(16(19)21-2)6-4-3-5-11-17/h7-10,14H,3-6H2,1-2H3/t14-/m0/s1.
What are the key properties of methyl 4-[(2S)-6-cyano-1-methoxy-1-oxohexan-2-yl]benzoate?
methyl 4-[(2S)-6-cyano-1-methoxy-1-oxohexan-2-yl]benzoate has a molecular weight of 289.33 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-6-cyano-1-methoxy-1-oxohexan-2-yl]benzoate is sourced from PubChem (CID 162514870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).