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

C14H23NO2 — CID 134991254

IUPACethyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(N2CCCC2)C=CC[C@@H]1C
InChIInChI=1S/C14H23NO2/c1-3-17-14(16)13-11(2)7-6-8-12(13)15-9-4-5-10-15/h6,8,11-13H,3-5,7,9-10H2,1-2H3/t11-,12?,13+/m0/s1
InChIKeyINKWVCYKCYLBHP-IAMFDIQRSA-N
MW237.34 g/mol
LogP2.23
Rot. Bonds3

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

ethyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate (PubChem CID 134991254) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is ethyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
PubChem CID134991254
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Nameethyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(N2CCCC2)C=CC[C@@H]1C
InChIInChI=1S/C14H23NO2/c1-3-17-14(16)13-11(2)7-6-8-12(13)15-9-4-5-10-15/h6,8,11-13H,3-5,7,9-10H2,1-2H3/t11-,12?,13+/m0/s1
InChIKeyINKWVCYKCYLBHP-IAMFDIQRSA-N
XLogP2.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.23
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 ethyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate (CID 134991254) is ethyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate is CCOC(=O)[C@H]1C(N2CCCC2)C=CC[C@@H]1C.
What is the InChIKey of ethyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is INKWVCYKCYLBHP-IAMFDIQRSA-N. The full InChI is InChI=1S/C14H23NO2/c1-3-17-14(16)13-11(2)7-6-8-12(13)15-9-4-5-10-15/h6,8,11-13H,3-5,7,9-10H2,1-2H3/t11-,12?,13+/m0/s1.
What are the key properties of ethyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
ethyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate has a molecular weight of 237.34 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134991254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).