methyl (2S)-1-[(1R)-cyclohex-2-en-1-yl]pyrrolidine-2-carboxylate

C12H19NO2 — CID 95628938

IUPACmethyl (2S)-1-[(1R)-cyclohex-2-en-1-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1[C@H]1C=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-QWRGUYRKSA-N
MW209.29 g/mol
LogP1.73
Rot. Bonds2

About methyl (2S)-1-[(1R)-cyclohex-2-en-1-yl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(1R)-cyclohex-2-en-1-yl]pyrrolidine-2-carboxylate (PubChem CID 95628938) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is methyl (2S)-1-[(1R)-cyclohex-2-en-1-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(1R)-cyclohex-2-en-1-yl]pyrrolidine-2-carboxylate
PubChem CID95628938
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Namemethyl (2S)-1-[(1R)-cyclohex-2-en-1-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1[C@H]1C=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-QWRGUYRKSA-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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Related Compounds

Methyl 1,2,3,5,8,8a-hexahydroindolizine-8a-carboxylate
CID 155970601
methyl (2S)-1-[(E,3S)-hept-4-en-3-yl]pyrrolidine-2-carboxylate
CID 154721737
(2S,4S)-1-But-3-enyl-4-fluoro-pyrrolidine-2-carboxylic acid methyl ester
CID 86691120
methyl (4S)-1-but-3-enyl-4-fluoropyrrolidine-2-carboxylate
CID 89689594
Methyl 1-but-3-enyl-4-fluoropyrrolidine-2-carboxylate
CID 89689595
methyl (3S)-7-fluoro-1,2,3,5,6,8a-hexahydroindolizine-3-carboxylate
CID 170594351
methyl (2S)-1-(cyclohexen-1-yl)pyrrolidine-2-carboxylate
CID 15470676
methyl (2R)-1-prop-2-enylpyrrolidine-2-carboxylate
CID 25257166
methyl (2S)-1-cyclohex-2-en-1-ylpyrrolidine-2-carboxylate
CID 56791545
methyl (2S)-1-[(1S)-cyclohex-2-en-1-yl]pyrrolidine-2-carboxylate
CID 95628939
methyl (2S)-1-[(1R)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate
CID 122372190
methyl (2S)-1-[(1S)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate
CID 122372191

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(1R)-cyclohex-2-en-1-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(1R)-cyclohex-2-en-1-yl]pyrrolidine-2-carboxylate (CID 95628938) is methyl (2S)-1-[(1R)-cyclohex-2-en-1-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(1R)-cyclohex-2-en-1-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(1R)-cyclohex-2-en-1-yl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1[C@H]1C=CCCC1.
What is the InChIKey of methyl (2S)-1-[(1R)-cyclohex-2-en-1-yl]pyrrolidine-2-carboxylate?
The InChIKey is FAWPDEGHSRIFNV-QWRGUYRKSA-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-[(1R)-cyclohex-2-en-1-yl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(1R)-cyclohex-2-en-1-yl]pyrrolidine-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-[(1R)-cyclohex-2-en-1-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 95628938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).