methyl (3S)-1-cyclohex-2-en-1-ylpiperidine-3-carboxylate

C13H21NO2 — CID 103714081

IUPACmethyl (3S)-1-cyclohex-2-en-1-ylpiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C2C=CCCC2)C1
InChIInChI=1S/C13H21NO2/c1-16-13(15)11-6-5-9-14(10-11)12-7-3-2-4-8-12/h3,7,11-12H,2,4-6,8-10H2,1H3/t11-,12?/m0/s1
InChIKeyIGPYLACGKUJFLA-PXYINDEMSA-N
MW223.32 g/mol
LogP1.98
Rot. Bonds2

About methyl (3S)-1-cyclohex-2-en-1-ylpiperidine-3-carboxylate

methyl (3S)-1-cyclohex-2-en-1-ylpiperidine-3-carboxylate (PubChem CID 103714081) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is methyl (3S)-1-cyclohex-2-en-1-ylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-cyclohex-2-en-1-ylpiperidine-3-carboxylate
PubChem CID103714081
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Namemethyl (3S)-1-cyclohex-2-en-1-ylpiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C2C=CCCC2)C1
InChIInChI=1S/C13H21NO2/c1-16-13(15)11-6-5-9-14(10-11)12-7-3-2-4-8-12/h3,7,11-12H,2,4-6,8-10H2,1H3/t11-,12?/m0/s1
InChIKeyIGPYLACGKUJFLA-PXYINDEMSA-N
XLogP1.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-cyclohex-2-en-1-ylpiperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-cyclohex-2-en-1-ylpiperidine-3-carboxylate (CID 103714081) is methyl (3S)-1-cyclohex-2-en-1-ylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-cyclohex-2-en-1-ylpiperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-cyclohex-2-en-1-ylpiperidine-3-carboxylate is COC(=O)[C@H]1CCCN(C2C=CCCC2)C1.
What is the InChIKey of methyl (3S)-1-cyclohex-2-en-1-ylpiperidine-3-carboxylate?
The InChIKey is IGPYLACGKUJFLA-PXYINDEMSA-N. The full InChI is InChI=1S/C13H21NO2/c1-16-13(15)11-6-5-9-14(10-11)12-7-3-2-4-8-12/h3,7,11-12H,2,4-6,8-10H2,1H3/t11-,12?/m0/s1.
What are the key properties of methyl (3S)-1-cyclohex-2-en-1-ylpiperidine-3-carboxylate?
methyl (3S)-1-cyclohex-2-en-1-ylpiperidine-3-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-cyclohex-2-en-1-ylpiperidine-3-carboxylate is sourced from PubChem (CID 103714081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).