methyl (2S)-1-cyclohex-2-en-1-ylpyrrolidine-2-carboxylate

C12H19NO2 — CID 56791545

IUPACmethyl (2S)-1-cyclohex-2-en-1-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C1C=CCCC1
InChIInChI=1S/C12H19NO2/c1-15-12(14)11-8-5-9-13(11)10-6-3-2-4-7-10/h3,6,10-11H,2,4-5,7-9H2,1H3/t10?,11-/m0/s1
InChIKeyFAWPDEGHSRIFNV-DTIOYNMSSA-N
MW209.29 g/mol
LogP1.73
Rot. Bonds2

About methyl (2S)-1-cyclohex-2-en-1-ylpyrrolidine-2-carboxylate

methyl (2S)-1-cyclohex-2-en-1-ylpyrrolidine-2-carboxylate (PubChem CID 56791545) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is methyl (2S)-1-cyclohex-2-en-1-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-cyclohex-2-en-1-ylpyrrolidine-2-carboxylate
PubChem CID56791545
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Namemethyl (2S)-1-cyclohex-2-en-1-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C1C=CCCC1
InChIInChI=1S/C12H19NO2/c1-15-12(14)11-8-5-9-13(11)10-6-3-2-4-7-10/h3,6,10-11H,2,4-5,7-9H2,1H3/t10?,11-/m0/s1
InChIKeyFAWPDEGHSRIFNV-DTIOYNMSSA-N
XLogP1.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.73
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 (2S)-1-cyclohex-2-en-1-ylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-cyclohex-2-en-1-ylpyrrolidine-2-carboxylate (CID 56791545) is methyl (2S)-1-cyclohex-2-en-1-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-cyclohex-2-en-1-ylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-cyclohex-2-en-1-ylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C1C=CCCC1.
What is the InChIKey of methyl (2S)-1-cyclohex-2-en-1-ylpyrrolidine-2-carboxylate?
The InChIKey is FAWPDEGHSRIFNV-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H19NO2/c1-15-12(14)11-8-5-9-13(11)10-6-3-2-4-7-10/h3,6,10-11H,2,4-5,7-9H2,1H3/t10?,11-/m0/s1.
What are the key properties of methyl (2S)-1-cyclohex-2-en-1-ylpyrrolidine-2-carboxylate?
methyl (2S)-1-cyclohex-2-en-1-ylpyrrolidine-2-carboxylate has a molecular weight of 209.29 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-cyclohex-2-en-1-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 56791545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).