1-(2-propan-2-ylpyrrolidin-1-yl)prop-2-en-1-one

C10H17NO — CID 14320520

IUPAC1-(2-propan-2-ylpyrrolidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1C(C)C
InChIInChI=1S/C10H17NO/c1-4-10(12)11-7-5-6-9(11)8(2)3/h4,8-9H,1,5-7H2,2-3H3
InChIKeyYIPARVXCQGBNEZ-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.82
Rot. Bonds2

About 1-(2-propan-2-ylpyrrolidin-1-yl)prop-2-en-1-one

1-(2-propan-2-ylpyrrolidin-1-yl)prop-2-en-1-one (PubChem CID 14320520) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 1-(2-propan-2-ylpyrrolidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-propan-2-ylpyrrolidin-1-yl)prop-2-en-1-one
PubChem CID14320520
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name1-(2-propan-2-ylpyrrolidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1C(C)C
InChIInChI=1S/C10H17NO/c1-4-10(12)11-7-5-6-9(11)8(2)3/h4,8-9H,1,5-7H2,2-3H3
InChIKeyYIPARVXCQGBNEZ-UHFFFAOYSA-N
XLogP1.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4,4-Difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 130426746
1-[(2S)-4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 138538921
1-[(2R)-4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 138538933
Ethane;1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one
CID 145368573
1-[4-Methyl-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 155725267
1-[(2S)-4-fluoro-4-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 161345746
1-[(2R)-4-fluoro-4-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 161345747
1-[4-Fluoro-4-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 161345748
1-(3-Butan-2-ylpyrrolidin-1-yl)-2-fluoroprop-2-en-1-one
CID 169181766
1-[(2R,4S)-4-methyl-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 169857597
1-[(2R,4S)-2-(difluoromethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 176747009
1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methylprop-2-en-1-one
CID 102211455

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-ylpyrrolidin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(2-propan-2-ylpyrrolidin-1-yl)prop-2-en-1-one (CID 14320520) is 1-(2-propan-2-ylpyrrolidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-propan-2-ylpyrrolidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(2-propan-2-ylpyrrolidin-1-yl)prop-2-en-1-one is C=CC(=O)N1CCCC1C(C)C.
What is the InChIKey of 1-(2-propan-2-ylpyrrolidin-1-yl)prop-2-en-1-one?
The InChIKey is YIPARVXCQGBNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-4-10(12)11-7-5-6-9(11)8(2)3/h4,8-9H,1,5-7H2,2-3H3.
What are the key properties of 1-(2-propan-2-ylpyrrolidin-1-yl)prop-2-en-1-one?
1-(2-propan-2-ylpyrrolidin-1-yl)prop-2-en-1-one has a molecular weight of 167.25 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-ylpyrrolidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 14320520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).