benzyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate

C17H21NO4 — CID 99906294

IUPACbenzyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate
SMILESCOC(=O)/C=C1/CCN(C(=O)OCc2ccccc2)[C@H](C)C1
InChIInChI=1S/C17H21NO4/c1-13-10-15(11-16(19)21-2)8-9-18(13)17(20)22-12-14-6-4-3-5-7-14/h3-7,11,13H,8-10,12H2,1-2H3/b15-11-/t13-/m1/s1
InChIKeySHRIRNMZBUURSF-LKKYZFDUSA-N
MW303.36 g/mol
LogP2.91
Rot. Bonds3

About benzyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate

benzyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate (PubChem CID 99906294) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is benzyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate
PubChem CID99906294
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namebenzyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate
SMILESCOC(=O)/C=C1/CCN(C(=O)OCc2ccccc2)[C@H](C)C1
InChIInChI=1S/C17H21NO4/c1-13-10-15(11-16(19)21-2)8-9-18(13)17(20)22-12-14-6-4-3-5-7-14/h3-7,11,13H,8-10,12H2,1-2H3/b15-11-/t13-/m1/s1
InChIKeySHRIRNMZBUURSF-LKKYZFDUSA-N
XLogP2.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-ethylidene-2-phenylpiperidine-1-carboxylate
CID 70898573
benzyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 166141672
1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate
CID 135393323
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
tert-butyl (2R,4E)-2-methyl-4-(3-phenylmethoxypropylidene)piperidine-1-carboxylate
CID 170529694
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
benzyl 4-bromo-2-methylpiperidine-1-carboxylate
CID 119029057
benzyl 4-ethyl-2-methylpiperazine-1-carboxylate
CID 71023009
benzyl 2,4-dimethyl-1,4-diazepane-1-carboxylate
CID 130581143
benzyl (2R,5S)-5-methoxy-2-methylpiperidine-1-carboxylate
CID 130369185
benzyl (2S)-4-ethyl-2-methylpiperazine-1-carboxylate
CID 71023012

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate (CID 99906294) is benzyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate is COC(=O)/C=C1/CCN(C(=O)OCc2ccccc2)[C@H](C)C1.
What is the InChIKey of benzyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate?
The InChIKey is SHRIRNMZBUURSF-LKKYZFDUSA-N. The full InChI is InChI=1S/C17H21NO4/c1-13-10-15(11-16(19)21-2)8-9-18(13)17(20)22-12-14-6-4-3-5-7-14/h3-7,11,13H,8-10,12H2,1-2H3/b15-11-/t13-/m1/s1.
What are the key properties of benzyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate?
benzyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 99906294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).