1-[(2R,4S)-2-(difluoromethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one

C9H13F2NO — CID 176747009

IUPAC1-[(2R,4S)-2-(difluoromethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](C)C[C@@H]1C(F)F
InChIInChI=1S/C9H13F2NO/c1-3-8(13)12-5-6(2)4-7(12)9(10)11/h3,6-7,9H,1,4-5H2,2H3/t6-,7+/m0/s1
InChIKeyYASQRTFBBZMLIC-NKWVEPMBSA-N
MW189.20 g/mol
LogP1.67
Rot. Bonds2

About 1-[(2R,4S)-2-(difluoromethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one

1-[(2R,4S)-2-(difluoromethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 176747009) has the molecular formula C9H13F2NO and a molecular weight of 189.20 g/mol. Its IUPAC name is 1-[(2R,4S)-2-(difluoromethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,4S)-2-(difluoromethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one
PubChem CID176747009
Molecular FormulaC9H13F2NO
Molecular Weight189.20 g/mol
Exact Mass189.10
IUPAC Name1-[(2R,4S)-2-(difluoromethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](C)C[C@@H]1C(F)F
InChIInChI=1S/C9H13F2NO/c1-3-8(13)12-5-6(2)4-7(12)9(10)11/h3,6-7,9H,1,4-5H2,2H3/t6-,7+/m0/s1
InChIKeyYASQRTFBBZMLIC-NKWVEPMBSA-N
XLogP1.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.20
LogP ≤ 51.67
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-[2-Ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 58868301
1-[1-Ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one
CID 59018776
1-[1-Methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one
CID 59018778
1-[(2S)-2-ethyl-4,4-difluoropyrrolidin-1-yl]prop-2-en-1-one
CID 130426743
1-[(2R)-2-ethyl-4,4-difluoropyrrolidin-1-yl]prop-2-en-1-one
CID 130426744
1-[4,4-Difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 130426746
1-(2-Ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one
CID 130426854
1-(4,4-Difluoro-2-propylpyrrolidin-1-yl)prop-2-en-1-one
CID 130426858
1-[(4S)-3-(2,2-dimethylpropyl)-4-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 135225969
1-[(2S)-4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 138538921
1-[(2R)-4,4-difluoro-2-propylpyrrolidin-1-yl]prop-2-en-1-one
CID 138538932
1-[(2R)-4,4-difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 138538933

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-2-(difluoromethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,4S)-2-(difluoromethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one (CID 176747009) is 1-[(2R,4S)-2-(difluoromethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,4S)-2-(difluoromethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,4S)-2-(difluoromethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](C)C[C@@H]1C(F)F.
What is the InChIKey of 1-[(2R,4S)-2-(difluoromethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is YASQRTFBBZMLIC-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H13F2NO/c1-3-8(13)12-5-6(2)4-7(12)9(10)11/h3,6-7,9H,1,4-5H2,2H3/t6-,7+/m0/s1.
What are the key properties of 1-[(2R,4S)-2-(difluoromethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one?
1-[(2R,4S)-2-(difluoromethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 189.20 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-2-(difluoromethyl)-4-methylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176747009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).