methyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate

C12H19NO2 — CID 134980809

IUPACmethyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CCC=CC1N1CCCC1
InChIInChI=1S/C12H19NO2/c1-15-12(14)10-6-2-3-7-11(10)13-8-4-5-9-13/h3,7,10-11H,2,4-6,8-9H2,1H3
InChIKeyXVDSCULNKCUZBF-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.59
Rot. Bonds2

About methyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate

methyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate (PubChem CID 134980809) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is methyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
PubChem CID134980809
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Namemethyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CCC=CC1N1CCCC1
InChIInChI=1S/C12H19NO2/c1-15-12(14)10-6-2-3-7-11(10)13-8-4-5-9-13/h3,7,10-11H,2,4-6,8-9H2,1H3
InChIKeyXVDSCULNKCUZBF-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
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 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate (CID 134980809) is methyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate is COC(=O)C1CCC=CC1N1CCCC1.
What is the InChIKey of methyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is XVDSCULNKCUZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-15-12(14)10-6-2-3-7-11(10)13-8-4-5-9-13/h3,7,10-11H,2,4-6,8-9H2,1H3.
What are the key properties of methyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
methyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate has a molecular weight of 209.29 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134980809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).