benzyl (2S)-3-oxo-2-prop-2-enylpiperidine-1-carboxylate

C16H19NO3 — CID 102370680

IUPACbenzyl (2S)-3-oxo-2-prop-2-enylpiperidine-1-carboxylate
SMILESC=CC[C@H]1C(=O)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO3/c1-2-7-14-15(18)10-6-11-17(14)16(19)20-12-13-8-4-3-5-9-13/h2-5,8-9,14H,1,6-7,10-12H2/t14-/m0/s1
InChIKeyOHNVSJHRGAXLTF-AWEZNQCLSA-N
MW273.33 g/mol
LogP2.93
Rot. Bonds4

About benzyl (2S)-3-oxo-2-prop-2-enylpiperidine-1-carboxylate

benzyl (2S)-3-oxo-2-prop-2-enylpiperidine-1-carboxylate (PubChem CID 102370680) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is benzyl (2S)-3-oxo-2-prop-2-enylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-3-oxo-2-prop-2-enylpiperidine-1-carboxylate
PubChem CID102370680
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namebenzyl (2S)-3-oxo-2-prop-2-enylpiperidine-1-carboxylate
SMILESC=CC[C@H]1C(=O)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO3/c1-2-7-14-15(18)10-6-11-17(14)16(19)20-12-13-8-4-3-5-9-13/h2-5,8-9,14H,1,6-7,10-12H2/t14-/m0/s1
InChIKeyOHNVSJHRGAXLTF-AWEZNQCLSA-N
XLogP2.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.93
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 (2S)-4-benzoyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate
CID 175730972
benzyl 6-bromo-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 170648836
1-O-benzyl 3-O-ethyl 4-oxo-5-prop-2-enylpyrrolidine-1,3-dicarboxylate
CID 11024043
benzyl 4-fluoro-5-oxoazocane-1-carboxylate
CID 122547365
benzyl 2-(trifluoromethyl)azepane-1-carboxylate
CID 72545628
benzyl (2R,6S)-2-ethenyl-6-prop-2-enylpiperidine-1-carboxylate
CID 11161942
benzyl 2-(prop-2-enylcarbamoyl)pyrrolidine-1-carboxylate
CID 84576697
benzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate
CID 102144017
benzyl (2R)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate
CID 54578974
benzyl (2R)-2-benzyl-3-oxoazetidine-1-carboxylate
CID 101153820
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110
(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid
CID 22853357

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-oxo-2-prop-2-enylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2S)-3-oxo-2-prop-2-enylpiperidine-1-carboxylate (CID 102370680) is benzyl (2S)-3-oxo-2-prop-2-enylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-3-oxo-2-prop-2-enylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-3-oxo-2-prop-2-enylpiperidine-1-carboxylate is C=CC[C@H]1C(=O)CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-3-oxo-2-prop-2-enylpiperidine-1-carboxylate?
The InChIKey is OHNVSJHRGAXLTF-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-7-14-15(18)10-6-11-17(14)16(19)20-12-13-8-4-3-5-9-13/h2-5,8-9,14H,1,6-7,10-12H2/t14-/m0/s1.
What are the key properties of benzyl (2S)-3-oxo-2-prop-2-enylpiperidine-1-carboxylate?
benzyl (2S)-3-oxo-2-prop-2-enylpiperidine-1-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-oxo-2-prop-2-enylpiperidine-1-carboxylate is sourced from PubChem (CID 102370680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).