methyl (1S,6R)-6-(1H-pyrrole-2-carbonyl)cyclohex-3-ene-1-carboxylate

C13H15NO3 — CID 53348826

IUPACmethyl (1S,6R)-6-(1H-pyrrole-2-carbonyl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=CC[C@H]1C(=O)c1ccc[nH]1
InChIInChI=1S/C13H15NO3/c1-17-13(16)10-6-3-2-5-9(10)12(15)11-7-4-8-14-11/h2-4,7-10,14H,5-6H2,1H3/t9-,10+/m1/s1
InChIKeyOENFWQOCRXIYGG-ZJUUUORDSA-N
MW233.27 g/mol
LogP1.95
Rot. Bonds3

About methyl (1S,6R)-6-(1H-pyrrole-2-carbonyl)cyclohex-3-ene-1-carboxylate

methyl (1S,6R)-6-(1H-pyrrole-2-carbonyl)cyclohex-3-ene-1-carboxylate (PubChem CID 53348826) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl (1S,6R)-6-(1H-pyrrole-2-carbonyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R)-6-(1H-pyrrole-2-carbonyl)cyclohex-3-ene-1-carboxylate
PubChem CID53348826
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl (1S,6R)-6-(1H-pyrrole-2-carbonyl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=CC[C@H]1C(=O)c1ccc[nH]1
InChIInChI=1S/C13H15NO3/c1-17-13(16)10-6-3-2-5-9(10)12(15)11-7-4-8-14-11/h2-4,7-10,14H,5-6H2,1H3/t9-,10+/m1/s1
InChIKeyOENFWQOCRXIYGG-ZJUUUORDSA-N
XLogP1.95
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,6R)-6-acetylcyclohex-3-ene-1-carboxylate
CID 57166467
(2-methylpyrrolidin-3-yl)-(1H-pyrrol-2-yl)methanone
CID 130527867
methyl (1R,6R)-6-carbonochloridoylcyclohex-3-ene-1-carboxylate
CID 45081835
2-bicyclo[2.2.2]octanyl(1H-pyrrol-2-yl)methanone
CID 131208754
methyl 4-hydroxy-1-(1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylate
CID 112632472
methyl (1R,6S)-6-aminocyclohex-3-ene-1-carboxylate
CID 95434652
cyclohexyl(1H-pyrrol-2-yl)methanone
CID 13432026
methyl (1S,6R)-6-formylcyclohex-3-ene-1-carboxylate
CID 57119350
N-propan-2-yl-1H-pyrrole-2-carboxamide
CID 18712343
6-(trideuteriomethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 132518437
(5-methyloxolan-3-yl)-(1H-pyrrol-2-yl)methanone
CID 114824797
methyl (1S,6R)-6-(bromomethyl)cyclohex-3-ene-1-carboxylate
CID 10889806

Frequently Asked Questions

What is the IUPAC name of methyl (1S,6R)-6-(1H-pyrrole-2-carbonyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,6R)-6-(1H-pyrrole-2-carbonyl)cyclohex-3-ene-1-carboxylate (CID 53348826) is methyl (1S,6R)-6-(1H-pyrrole-2-carbonyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,6R)-6-(1H-pyrrole-2-carbonyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,6R)-6-(1H-pyrrole-2-carbonyl)cyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1CC=CC[C@H]1C(=O)c1ccc[nH]1.
What is the InChIKey of methyl (1S,6R)-6-(1H-pyrrole-2-carbonyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is OENFWQOCRXIYGG-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H15NO3/c1-17-13(16)10-6-3-2-5-9(10)12(15)11-7-4-8-14-11/h2-4,7-10,14H,5-6H2,1H3/t9-,10+/m1/s1.
What are the key properties of methyl (1S,6R)-6-(1H-pyrrole-2-carbonyl)cyclohex-3-ene-1-carboxylate?
methyl (1S,6R)-6-(1H-pyrrole-2-carbonyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6R)-6-(1H-pyrrole-2-carbonyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 53348826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).