methyl (2R,6R)-2-[(E)-hept-3-enyl]-6-propylpiperidine-1-carboxylate

C17H31NO2 — CID 10564793

IUPACmethyl (2R,6R)-2-[(E)-hept-3-enyl]-6-propylpiperidine-1-carboxylate
SMILESCCC/C=C/CC[C@H]1CCC[C@@H](CCC)N1C(=O)OC
InChIInChI=1S/C17H31NO2/c1-4-6-7-8-9-12-16-14-10-13-15(11-5-2)18(16)17(19)20-3/h7-8,15-16H,4-6,9-14H2,1-3H3/b8-7+/t15-,16+/m1/s1
InChIKeyLBDJLLHEXMWFJF-KJMJWJSPSA-N
MW281.44 g/mol
LogP4.91
Rot. Bonds7

About methyl (2R,6R)-2-[(E)-hept-3-enyl]-6-propylpiperidine-1-carboxylate

methyl (2R,6R)-2-[(E)-hept-3-enyl]-6-propylpiperidine-1-carboxylate (PubChem CID 10564793) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is methyl (2R,6R)-2-[(E)-hept-3-enyl]-6-propylpiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,6R)-2-[(E)-hept-3-enyl]-6-propylpiperidine-1-carboxylate
PubChem CID10564793
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Namemethyl (2R,6R)-2-[(E)-hept-3-enyl]-6-propylpiperidine-1-carboxylate
SMILESCCC/C=C/CC[C@H]1CCC[C@@H](CCC)N1C(=O)OC
InChIInChI=1S/C17H31NO2/c1-4-6-7-8-9-12-16-14-10-13-15(11-5-2)18(16)17(19)20-3/h7-8,15-16H,4-6,9-14H2,1-3H3/b8-7+/t15-,16+/m1/s1
InChIKeyLBDJLLHEXMWFJF-KJMJWJSPSA-N
XLogP4.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (2R,6R)-2-[(E)-hept-3-enyl]-6-propylpiperidine-1-carboxylate with MolForge

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Related Compounds

Methyl 2-allylpiperidine-1-carboxylate
CID 11412765
Methyl 2,6-bis(prop-2-enyl)piperidine-1-carboxylate
CID 85420103
methyl 2-[(E)-pent-1-enyl]piperidine-1-carboxylate
CID 162398569
Methyl 3-fluoro-2-prop-2-enylpiperidine-1-carboxylate
CID 102583300
methyl N-cyclohex-2-en-1-yl-N-prop-2-enylcarbamate
CID 10954470
tert-butyl (2S,6R)-2-[(E)-but-1-enyl]-6-methylpiperidine-1-carboxylate
CID 18717997
tert-butyl (2R,6S)-2-methyl-6-[(E)-pent-1-enyl]piperidine-1-carboxylate
CID 18717999
tert-butyl 2-[(E)-but-1-enyl]-6-methylpiperidine-1-carboxylate
CID 22620185
tert-butyl 2-methyl-6-[(E)-pent-1-enyl]piperidine-1-carboxylate
CID 22620191
tert-butyl 2-methyl-6-[(E)-prop-1-enyl]piperidine-1-carboxylate
CID 22620206
3-Tetradec-9-enyl-1,3-oxazinan-2-one
CID 54351198
tert-butyl (2R,6S)-2-methyl-6-pent-1-enylpiperidine-1-carboxylate
CID 67498450

Frequently Asked Questions

What is the IUPAC name of methyl (2R,6R)-2-[(E)-hept-3-enyl]-6-propylpiperidine-1-carboxylate?
The IUPAC name of methyl (2R,6R)-2-[(E)-hept-3-enyl]-6-propylpiperidine-1-carboxylate (CID 10564793) is methyl (2R,6R)-2-[(E)-hept-3-enyl]-6-propylpiperidine-1-carboxylate.
What is the SMILES notation for methyl (2R,6R)-2-[(E)-hept-3-enyl]-6-propylpiperidine-1-carboxylate?
The canonical SMILES for methyl (2R,6R)-2-[(E)-hept-3-enyl]-6-propylpiperidine-1-carboxylate is CCC/C=C/CC[C@H]1CCC[C@@H](CCC)N1C(=O)OC.
What is the InChIKey of methyl (2R,6R)-2-[(E)-hept-3-enyl]-6-propylpiperidine-1-carboxylate?
The InChIKey is LBDJLLHEXMWFJF-KJMJWJSPSA-N. The full InChI is InChI=1S/C17H31NO2/c1-4-6-7-8-9-12-16-14-10-13-15(11-5-2)18(16)17(19)20-3/h7-8,15-16H,4-6,9-14H2,1-3H3/b8-7+/t15-,16+/m1/s1.
What are the key properties of methyl (2R,6R)-2-[(E)-hept-3-enyl]-6-propylpiperidine-1-carboxylate?
methyl (2R,6R)-2-[(E)-hept-3-enyl]-6-propylpiperidine-1-carboxylate has a molecular weight of 281.44 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,6R)-2-[(E)-hept-3-enyl]-6-propylpiperidine-1-carboxylate is sourced from PubChem (CID 10564793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).