ethyl 1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate

C14H21NO3 — CID 55005677

IUPACethyl 1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)C1CC=CCC1
InChIInChI=1S/C14H21NO3/c1-2-18-14(17)12-9-6-10-15(12)13(16)11-7-4-3-5-8-11/h3-4,11-12H,2,5-10H2,1H3
InChIKeyNCCYTNTYWHDKBS-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.90
Rot. Bonds3

About ethyl 1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate

ethyl 1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 55005677) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate
PubChem CID55005677
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameethyl 1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)C1CC=CCC1
InChIInChI=1S/C14H21NO3/c1-2-18-14(17)12-9-6-10-15(12)13(16)11-7-4-3-5-8-11/h3-4,11-12H,2,5-10H2,1H3
InChIKeyNCCYTNTYWHDKBS-UHFFFAOYSA-N
XLogP1.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.90
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 2-(1-(cyclohex-3-en-1-yl)-N-(propan-2-yl)formamido)acetate
CID 54941883
methyl (2R)-1-formyl-2-prop-2-enylpyrrolidine-2-carboxylate
CID 10726589
(4Z,6S,7R,12Z,14R,15S,19R)-7,15-dimethoxy-6,14-dimethyl-9,17-dioxa-1-azabicyclo[17.3.0]docosa-4,12-diene-2,10,18-trione
CID 16758248
(4Z,6R,7R,12Z,14R,18R)-7-methoxy-6,14-dimethyl-9,16-dioxa-1-azabicyclo[16.3.0]henicosa-4,12-diene-2,10,17-trione
CID 16758263
(4Z,6R,7S,12Z,14S,15R,19R)-7,15-dimethoxy-6,14-dimethyl-9,17-dioxa-1-azabicyclo[17.3.0]docosa-4,12-diene-2,10,18-trione
CID 16758279
(4Z,6R,7S,12Z,14S,15S,19R)-7,15-dimethoxy-6,14-dimethyl-9,17-dioxa-1-azabicyclo[17.3.0]docosa-4,12-diene-2,10,18-trione
CID 16758281
(3S,8Z,10R,14R)-3,10-dimethyl-5,12-dioxa-1-azabicyclo[12.3.0]heptadec-8-ene-2,6,13-trione
CID 16758336
(3S,8Z,10S,14R)-3,10-dimethyl-5,12-dioxa-1-azabicyclo[12.3.0]heptadec-8-ene-2,6,13-trione
CID 16758337
methyl (2S)-4-prop-1-enyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
CID 154252011
Ethyl 2-acetyl-2-azabicyclo[2.2.1]hept-5ene-3-carboxylate
CID 85185900
methyl (2S)-1-[(1R)-cyclohex-2-en-1-yl]-5-oxopyrrolidine-2-carboxylate
CID 122372190

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate (CID 55005677) is ethyl 1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1C(=O)C1CC=CCC1.
What is the InChIKey of ethyl 1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is NCCYTNTYWHDKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-18-14(17)12-9-6-10-15(12)13(16)11-7-4-3-5-8-11/h3-4,11-12H,2,5-10H2,1H3.
What are the key properties of ethyl 1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate?
ethyl 1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(cyclohex-3-ene-1-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55005677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).