benzyl (2R,6S)-2-ethenyl-6-prop-2-enylpiperidine-1-carboxylate

C18H23NO2 — CID 11161942

IUPACbenzyl (2R,6S)-2-ethenyl-6-prop-2-enylpiperidine-1-carboxylate
SMILESC=CC[C@@H]1CCC[C@H](C=C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO2/c1-3-9-17-13-8-12-16(4-2)19(17)18(20)21-14-15-10-6-5-7-11-15/h3-7,10-11,16-17H,1-2,8-9,12-14H2/t16-,17+/m0/s1
InChIKeyNGKLECRPWKFHON-DLBZAZTESA-N
MW285.39 g/mol
LogP4.31
Rot. Bonds5

About benzyl (2R,6S)-2-ethenyl-6-prop-2-enylpiperidine-1-carboxylate

benzyl (2R,6S)-2-ethenyl-6-prop-2-enylpiperidine-1-carboxylate (PubChem CID 11161942) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is benzyl (2R,6S)-2-ethenyl-6-prop-2-enylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,6S)-2-ethenyl-6-prop-2-enylpiperidine-1-carboxylate
PubChem CID11161942
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Namebenzyl (2R,6S)-2-ethenyl-6-prop-2-enylpiperidine-1-carboxylate
SMILESC=CC[C@@H]1CCC[C@H](C=C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO2/c1-3-9-17-13-8-12-16(4-2)19(17)18(20)21-14-15-10-6-5-7-11-15/h3-7,10-11,16-17H,1-2,8-9,12-14H2/t16-,17+/m0/s1
InChIKeyNGKLECRPWKFHON-DLBZAZTESA-N
XLogP4.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 25192365
1-O-benzyl 2-O-methyl 6-(2,2-dimethoxyethyl)piperidine-1,2-dicarboxylate
CID 67551008
(2S,6R)-6-(carboxymethyl)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 125455789
benzyl (2R,6S)-2,6-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 11002985
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl (4aR,6S,8aS)-2,2-dimethyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
CID 71514369
benzyl (2S)-3-oxo-2-prop-2-enylpiperidine-1-carboxylate
CID 102370680
benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate
CID 12049881
1-O-benzyl 2-O-methyl (2S,5R,6S)-5-(methoxymethoxy)-6-prop-2-enylpiperidine-1,2-dicarboxylate
CID 135009292
tert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]methyl]-6-prop-2-enylpiperidine-1-carboxylate
CID 67093143
benzyl 3-hept-6-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937882
benzyl 4-oxo-2-(2-oxoethyl)-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate
CID 157411094

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,6S)-2-ethenyl-6-prop-2-enylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2R,6S)-2-ethenyl-6-prop-2-enylpiperidine-1-carboxylate (CID 11161942) is benzyl (2R,6S)-2-ethenyl-6-prop-2-enylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,6S)-2-ethenyl-6-prop-2-enylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2R,6S)-2-ethenyl-6-prop-2-enylpiperidine-1-carboxylate is C=CC[C@@H]1CCC[C@H](C=C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,6S)-2-ethenyl-6-prop-2-enylpiperidine-1-carboxylate?
The InChIKey is NGKLECRPWKFHON-DLBZAZTESA-N. The full InChI is InChI=1S/C18H23NO2/c1-3-9-17-13-8-12-16(4-2)19(17)18(20)21-14-15-10-6-5-7-11-15/h3-7,10-11,16-17H,1-2,8-9,12-14H2/t16-,17+/m0/s1.
What are the key properties of benzyl (2R,6S)-2-ethenyl-6-prop-2-enylpiperidine-1-carboxylate?
benzyl (2R,6S)-2-ethenyl-6-prop-2-enylpiperidine-1-carboxylate has a molecular weight of 285.39 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,6S)-2-ethenyl-6-prop-2-enylpiperidine-1-carboxylate is sourced from PubChem (CID 11161942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).