benzyl (2S,6S)-2-(2-methylprop-2-enyl)-4-oxo-6-prop-1-en-2-ylpiperidine-1-carboxylate

C20H25NO3 — CID 11484231

IUPACbenzyl (2S,6S)-2-(2-methylprop-2-enyl)-4-oxo-6-prop-1-en-2-ylpiperidine-1-carboxylate
SMILESC=C(C)C[C@H]1CC(=O)C[C@@H](C(=C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H25NO3/c1-14(2)10-17-11-18(22)12-19(15(3)4)21(17)20(23)24-13-16-8-6-5-7-9-16/h5-9,17,19H,1,3,10-13H2,2,4H3/t17-,19-/m0/s1
InChIKeyMXZAJIOZBIUFPL-HKUYNNGSSA-N
MW327.42 g/mol
LogP4.27
Rot. Bonds5

About benzyl (2S,6S)-2-(2-methylprop-2-enyl)-4-oxo-6-prop-1-en-2-ylpiperidine-1-carboxylate

benzyl (2S,6S)-2-(2-methylprop-2-enyl)-4-oxo-6-prop-1-en-2-ylpiperidine-1-carboxylate (PubChem CID 11484231) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is benzyl (2S,6S)-2-(2-methylprop-2-enyl)-4-oxo-6-prop-1-en-2-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,6S)-2-(2-methylprop-2-enyl)-4-oxo-6-prop-1-en-2-ylpiperidine-1-carboxylate
PubChem CID11484231
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Namebenzyl (2S,6S)-2-(2-methylprop-2-enyl)-4-oxo-6-prop-1-en-2-ylpiperidine-1-carboxylate
SMILESC=C(C)C[C@H]1CC(=O)C[C@@H](C(=C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H25NO3/c1-14(2)10-17-11-18(22)12-19(15(3)4)21(17)20(23)24-13-16-8-6-5-7-9-16/h5-9,17,19H,1,3,10-13H2,2,4H3/t17-,19-/m0/s1
InChIKeyMXZAJIOZBIUFPL-HKUYNNGSSA-N
XLogP4.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 4-oxopiperidine-1-carboxylate
CID 643496
1-Carbobenzoxy-2-piperidinecarboxylic Acid
CID 4431026
1-Benzyloxycarbonyl-3-piperidone
CID 1514169
Benzyl 1-(2-methoxy-2-oxoacetyl)piperidine-2-carboxylate
CID 9817974
(S)-1-N-Cbz-Pipecolinic acid
CID 688345
(2R)-1-((Benzyloxy)carbonyl)piperidine-2-carboxylic acid
CID 688346
Benzyl 4-formylpiperidine-1-carboxylate
CID 2776272
Benzyl (4-oxocyclohexyl)carbamate
CID 14615292
3-Oxo-8-aza-bicyclo[3.2.1]octane-8-carboxylic acid benzyl ester
CID 14682535
Benzyl 4-methylidenepiperidine-1-carboxylate
CID 15519136
tert-Butyl 4-(benzyloxy)piperidine-1-carboxylate
CID 11694980
Benzyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate
CID 12954053

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,6S)-2-(2-methylprop-2-enyl)-4-oxo-6-prop-1-en-2-ylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2S,6S)-2-(2-methylprop-2-enyl)-4-oxo-6-prop-1-en-2-ylpiperidine-1-carboxylate (CID 11484231) is benzyl (2S,6S)-2-(2-methylprop-2-enyl)-4-oxo-6-prop-1-en-2-ylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,6S)-2-(2-methylprop-2-enyl)-4-oxo-6-prop-1-en-2-ylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,6S)-2-(2-methylprop-2-enyl)-4-oxo-6-prop-1-en-2-ylpiperidine-1-carboxylate is C=C(C)C[C@H]1CC(=O)C[C@@H](C(=C)C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,6S)-2-(2-methylprop-2-enyl)-4-oxo-6-prop-1-en-2-ylpiperidine-1-carboxylate?
The InChIKey is MXZAJIOZBIUFPL-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H25NO3/c1-14(2)10-17-11-18(22)12-19(15(3)4)21(17)20(23)24-13-16-8-6-5-7-9-16/h5-9,17,19H,1,3,10-13H2,2,4H3/t17-,19-/m0/s1.
What are the key properties of benzyl (2S,6S)-2-(2-methylprop-2-enyl)-4-oxo-6-prop-1-en-2-ylpiperidine-1-carboxylate?
benzyl (2S,6S)-2-(2-methylprop-2-enyl)-4-oxo-6-prop-1-en-2-ylpiperidine-1-carboxylate has a molecular weight of 327.42 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,6S)-2-(2-methylprop-2-enyl)-4-oxo-6-prop-1-en-2-ylpiperidine-1-carboxylate is sourced from PubChem (CID 11484231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).