methyl 5-pyrrolidin-1-ylspiro[5.5]undec-2-ene-4-carboxylate

C17H27NO2 — CID 134980804

IUPACmethyl 5-pyrrolidin-1-ylspiro[5.5]undec-2-ene-4-carboxylate
SMILESCOC(=O)C1C=CCC2(CCCCC2)C1N1CCCC1
InChIInChI=1S/C17H27NO2/c1-20-16(19)14-8-7-11-17(9-3-2-4-10-17)15(14)18-12-5-6-13-18/h7-8,14-15H,2-6,9-13H2,1H3
InChIKeyWMZSOZWNWKJFRJ-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.15
Rot. Bonds2

About methyl 5-pyrrolidin-1-ylspiro[5.5]undec-2-ene-4-carboxylate

methyl 5-pyrrolidin-1-ylspiro[5.5]undec-2-ene-4-carboxylate (PubChem CID 134980804) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is methyl 5-pyrrolidin-1-ylspiro[5.5]undec-2-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-pyrrolidin-1-ylspiro[5.5]undec-2-ene-4-carboxylate
PubChem CID134980804
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Namemethyl 5-pyrrolidin-1-ylspiro[5.5]undec-2-ene-4-carboxylate
SMILESCOC(=O)C1C=CCC2(CCCCC2)C1N1CCCC1
InChIInChI=1S/C17H27NO2/c1-20-16(19)14-8-7-11-17(9-3-2-4-10-17)15(14)18-12-5-6-13-18/h7-8,14-15H,2-6,9-13H2,1H3
InChIKeyWMZSOZWNWKJFRJ-UHFFFAOYSA-N
XLogP3.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.15
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 8a-(1-pyrrolidinyl)-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylate
CID 363785
ethyl (1S,6S)-1-cyano-5,6-dimethyl-6-pentyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134979744
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
ethyl (1S,6S)-1-cyano-6-methyl-6-(3-methylpent-4-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134980507
ethyl (1S,6S)-1-cyano-5,6-dimethyl-6-(3-methylpent-4-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134980508
methyl (5R,6R)-5-methyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate
CID 134980713
Methyl 5,5-dimethyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate
CID 134980803
methyl (5S,6R)-5-methyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate
CID 134992140
ethyl (1S,5R)-5-butyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate
CID 135005523
Ethyl 4-methyl-8a-(1-pyrrolidinyl)-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylate
CID 363375
(2-exo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid methyl ester
CID 579056

Frequently Asked Questions

What is the IUPAC name of methyl 5-pyrrolidin-1-ylspiro[5.5]undec-2-ene-4-carboxylate?
The IUPAC name of methyl 5-pyrrolidin-1-ylspiro[5.5]undec-2-ene-4-carboxylate (CID 134980804) is methyl 5-pyrrolidin-1-ylspiro[5.5]undec-2-ene-4-carboxylate.
What is the SMILES notation for methyl 5-pyrrolidin-1-ylspiro[5.5]undec-2-ene-4-carboxylate?
The canonical SMILES for methyl 5-pyrrolidin-1-ylspiro[5.5]undec-2-ene-4-carboxylate is COC(=O)C1C=CCC2(CCCCC2)C1N1CCCC1.
What is the InChIKey of methyl 5-pyrrolidin-1-ylspiro[5.5]undec-2-ene-4-carboxylate?
The InChIKey is WMZSOZWNWKJFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-20-16(19)14-8-7-11-17(9-3-2-4-10-17)15(14)18-12-5-6-13-18/h7-8,14-15H,2-6,9-13H2,1H3.
What are the key properties of methyl 5-pyrrolidin-1-ylspiro[5.5]undec-2-ene-4-carboxylate?
methyl 5-pyrrolidin-1-ylspiro[5.5]undec-2-ene-4-carboxylate has a molecular weight of 277.41 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-pyrrolidin-1-ylspiro[5.5]undec-2-ene-4-carboxylate is sourced from PubChem (CID 134980804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).