methyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate

C13H21NO2 — CID 134980810

IUPACmethyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1C(N2CCCC2)C=CC[C@@H]1C
InChIInChI=1S/C13H21NO2/c1-10-6-5-7-11(12(10)13(15)16-2)14-8-3-4-9-14/h5,7,10-12H,3-4,6,8-9H2,1-2H3/t10-,11?,12+/m0/s1
InChIKeyGADURJYMMNUQHW-ASKATJPDSA-N
MW223.32 g/mol
LogP1.84
Rot. Bonds2

About methyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate

methyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate (PubChem CID 134980810) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is methyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
PubChem CID134980810
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Namemethyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1C(N2CCCC2)C=CC[C@@H]1C
InChIInChI=1S/C13H21NO2/c1-10-6-5-7-11(12(10)13(15)16-2)14-8-3-4-9-14/h5,7,10-12H,3-4,6,8-9H2,1-2H3/t10-,11?,12+/m0/s1
InChIKeyGADURJYMMNUQHW-ASKATJPDSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate (CID 134980810) is methyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1C(N2CCCC2)C=CC[C@@H]1C.
What is the InChIKey of methyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is GADURJYMMNUQHW-ASKATJPDSA-N. The full InChI is InChI=1S/C13H21NO2/c1-10-6-5-7-11(12(10)13(15)16-2)14-8-3-4-9-14/h5,7,10-12H,3-4,6,8-9H2,1-2H3/t10-,11?,12+/m0/s1.
What are the key properties of methyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
methyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134980810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).