ethyl (1S,5R)-5-butyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate

C17H27NO3 — CID 135005523

IUPACethyl (1S,5R)-5-butyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate
SMILESCCCC[C@H]1C=CC(N2CCCC2=O)[C@@H](C(=O)OCC)C1
InChIInChI=1S/C17H27NO3/c1-3-5-7-13-9-10-15(18-11-6-8-16(18)19)14(12-13)17(20)21-4-2/h9-10,13-15H,3-8,11-12H2,1-2H3/t13-,14-,15?/m0/s1
InChIKeyBIFHURLZIAAKJD-ZYOSVBKOSA-N
MW293.41 g/mol
LogP2.92
Rot. Bonds6

About ethyl (1S,5R)-5-butyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate

ethyl (1S,5R)-5-butyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate (PubChem CID 135005523) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is ethyl (1S,5R)-5-butyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5R)-5-butyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate
PubChem CID135005523
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Nameethyl (1S,5R)-5-butyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate
SMILESCCCC[C@H]1C=CC(N2CCCC2=O)[C@@H](C(=O)OCC)C1
InChIInChI=1S/C17H27NO3/c1-3-5-7-13-9-10-15(18-11-6-8-16(18)19)14(12-13)17(20)21-4-2/h9-10,13-15H,3-8,11-12H2,1-2H3/t13-,14-,15?/m0/s1
InChIKeyBIFHURLZIAAKJD-ZYOSVBKOSA-N
XLogP2.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.92
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

ethyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134979914
methyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134980404
Methyl 5-pyrrolidin-1-ylspiro[5.5]undec-2-ene-4-carboxylate
CID 134980804
methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-methyloct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 162566735
2-Cyclohexene-6-carboxylic acid, 3-methyl-1-(5-oxo-3,4-dihydro-2H-pyrrolyl)-, ethyl ester
CID 535134
methyl (2R,10S,11S)-5-oxo-6-azatricyclo[8.3.1.02,6]tetradec-1(13)-ene-11-carboxylate
CID 101203275
ethyl 2-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate
CID 22770547
ethyl 5-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate
CID 22770550
ethyl 6-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate
CID 22770558
5-(3-methoxy-3-methylhexan-2-yl)-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-one
CID 59911325
ethyl 7-[(1R,2S)-2-oct-1-enyl-5-pyrrolidin-1-ylcyclopent-3-en-1-yl]heptanoate
CID 68122193
2-Ethylhexyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate
CID 68803197

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5R)-5-butyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,5R)-5-butyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate (CID 135005523) is ethyl (1S,5R)-5-butyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,5R)-5-butyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,5R)-5-butyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate is CCCC[C@H]1C=CC(N2CCCC2=O)[C@@H](C(=O)OCC)C1.
What is the InChIKey of ethyl (1S,5R)-5-butyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate?
The InChIKey is BIFHURLZIAAKJD-ZYOSVBKOSA-N. The full InChI is InChI=1S/C17H27NO3/c1-3-5-7-13-9-10-15(18-11-6-8-16(18)19)14(12-13)17(20)21-4-2/h9-10,13-15H,3-8,11-12H2,1-2H3/t13-,14-,15?/m0/s1.
What are the key properties of ethyl (1S,5R)-5-butyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate?
ethyl (1S,5R)-5-butyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5R)-5-butyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 135005523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).