2-[1-(3-phenylprop-2-ynyl)pyrrolidin-2-yl]cyclopentan-1-one

C18H21NO — CID 79543803

IUPAC2-[1-(3-phenylprop-2-ynyl)pyrrolidin-2-yl]cyclopentan-1-one
SMILESO=C1CCCC1C1CCCN1CC#Cc1ccccc1
InChIInChI=1S/C18H21NO/c20-18-12-4-10-16(18)17-11-6-14-19(17)13-5-9-15-7-2-1-3-8-15/h1-3,7-8,16-17H,4,6,10-14H2
InChIKeyZATYUODOEFSBCZ-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.87
Rot. Bonds2

About 2-[1-(3-phenylprop-2-ynyl)pyrrolidin-2-yl]cyclopentan-1-one

2-[1-(3-phenylprop-2-ynyl)pyrrolidin-2-yl]cyclopentan-1-one (PubChem CID 79543803) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-[1-(3-phenylprop-2-ynyl)pyrrolidin-2-yl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[1-(3-phenylprop-2-ynyl)pyrrolidin-2-yl]cyclopentan-1-one
PubChem CID79543803
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name2-[1-(3-phenylprop-2-ynyl)pyrrolidin-2-yl]cyclopentan-1-one
SMILESO=C1CCCC1C1CCCN1CC#Cc1ccccc1
InChIInChI=1S/C18H21NO/c20-18-12-4-10-16(18)17-11-6-14-19(17)13-5-9-15-7-2-1-3-8-15/h1-3,7-8,16-17H,4,6,10-14H2
InChIKeyZATYUODOEFSBCZ-UHFFFAOYSA-N
XLogP2.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(8-Methyl-3-phenyl-8-aza-bicyclo[3.2.1]oct-2-yl)-ethanone
CID 19006318
1-(8-Methyl-3-phenyl-8-aza-bicyclo[3.2.1]oct-2-yl)-propan-1-one
CID 44458705
8-(2-Phenylethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 13428506
4-Piperidone, 2,3-dimethyl-1-(3-phenyl-2-propynyl)-, hydrochloride
CID 3047374
2,5-Dimethyl-1-(3-phenylprop-2-yn-1-yl)piperidin-4-one--hydrogen chloride (1/1)
CID 3047375
(2E)-2-benzylidene-6-(pyrrolidin-1-ylmethyl)cyclohexan-1-one
CID 10015922
(2E)-2-benzylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one
CID 11807258
(2S,4R)-2,4-Dibenzyl-8-methyl-8-aza-bicyclo[3.2.1]octan-3-one
CID 44404747
(E)-1-[(2R)-1-methylpyrrolidin-2-yl]-4-phenylbut-3-en-2-one
CID 102021151
(3E,5E)-1-[(2R)-1-methylpyrrolidin-2-yl]-6-phenylhexa-3,5-dien-2-one
CID 163186899
1-(3-Phenylprop-2-ynyl)-2-methyldecahydroquinol-4-one
CID 12357363
1-Phenyl-3-(1-pyrrolidinyl)-propanone
CID 21653542

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-phenylprop-2-ynyl)pyrrolidin-2-yl]cyclopentan-1-one?
The IUPAC name of 2-[1-(3-phenylprop-2-ynyl)pyrrolidin-2-yl]cyclopentan-1-one (CID 79543803) is 2-[1-(3-phenylprop-2-ynyl)pyrrolidin-2-yl]cyclopentan-1-one.
What is the SMILES notation for 2-[1-(3-phenylprop-2-ynyl)pyrrolidin-2-yl]cyclopentan-1-one?
The canonical SMILES for 2-[1-(3-phenylprop-2-ynyl)pyrrolidin-2-yl]cyclopentan-1-one is O=C1CCCC1C1CCCN1CC#Cc1ccccc1.
What is the InChIKey of 2-[1-(3-phenylprop-2-ynyl)pyrrolidin-2-yl]cyclopentan-1-one?
The InChIKey is ZATYUODOEFSBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO/c20-18-12-4-10-16(18)17-11-6-14-19(17)13-5-9-15-7-2-1-3-8-15/h1-3,7-8,16-17H,4,6,10-14H2.
What are the key properties of 2-[1-(3-phenylprop-2-ynyl)pyrrolidin-2-yl]cyclopentan-1-one?
2-[1-(3-phenylprop-2-ynyl)pyrrolidin-2-yl]cyclopentan-1-one has a molecular weight of 267.37 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-phenylprop-2-ynyl)pyrrolidin-2-yl]cyclopentan-1-one is sourced from PubChem (CID 79543803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).