1-[(2R)-4,4-difluoro-2-(2-sulfanylpropyl)pyrrolidin-1-yl]-2-methylpropan-1-one

C11H19F2NOS — CID 163672162

IUPAC1-[(2R)-4,4-difluoro-2-(2-sulfanylpropyl)pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(S)C[C@H]1CC(F)(F)CN1C(=O)C(C)C
InChIInChI=1S/C11H19F2NOS/c1-7(2)10(15)14-6-11(12,13)5-9(14)4-8(3)16/h7-9,16H,4-6H2,1-3H3/t8?,9-/m0/s1
InChIKeyJDMRHXKFGFNJET-GKAPJAKFSA-N
MW251.34 g/mol
LogP2.59
Rot. Bonds3

About 1-[(2R)-4,4-difluoro-2-(2-sulfanylpropyl)pyrrolidin-1-yl]-2-methylpropan-1-one

1-[(2R)-4,4-difluoro-2-(2-sulfanylpropyl)pyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 163672162) has the molecular formula C11H19F2NOS and a molecular weight of 251.34 g/mol. Its IUPAC name is 1-[(2R)-4,4-difluoro-2-(2-sulfanylpropyl)pyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2R)-4,4-difluoro-2-(2-sulfanylpropyl)pyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID163672162
Molecular FormulaC11H19F2NOS
Molecular Weight251.34 g/mol
Exact Mass251.12
IUPAC Name1-[(2R)-4,4-difluoro-2-(2-sulfanylpropyl)pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(S)C[C@H]1CC(F)(F)CN1C(=O)C(C)C
InChIInChI=1S/C11H19F2NOS/c1-7(2)10(15)14-6-11(12,13)5-9(14)4-8(3)16/h7-9,16H,4-6H2,1-3H3/t8?,9-/m0/s1
InChIKeyJDMRHXKFGFNJET-GKAPJAKFSA-N
XLogP2.59
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-4,4-difluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57053929
1-(2-Ethyl-4,4-difluoropyrrolidin-1-yl)-2-methylpropan-1-one
CID 90046068
1-[(2S)-2-ethyl-4,4-difluoropyrrolidin-1-yl]-2-methylpropan-1-one
CID 163934024
1-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2-sulfanylpropan-1-one
CID 164163453
4-(Sulfanylmethyl)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-2-one
CID 168669155
4-(Sulfanylmethyl)-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-2-one
CID 168670811
4-Sulfanyl-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-2-one
CID 168709215
(2S)-2-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-3-sulfanylpropan-1-one
CID 117999419
2-Methyl-1-(2-methylpyrrolidin-1-yl)-3-sulfanylpropan-1-one
CID 141993129
2-Methyl-1-[2-(2-sulfanylpropyl)pyrrolidin-1-yl]propan-1-one
CID 147293890
1-[2-(Disulfanylmethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 149463010
2-methyl-1-[(2R)-2-(sulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 149564604

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4,4-difluoro-2-(2-sulfanylpropyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(2R)-4,4-difluoro-2-(2-sulfanylpropyl)pyrrolidin-1-yl]-2-methylpropan-1-one (CID 163672162) is 1-[(2R)-4,4-difluoro-2-(2-sulfanylpropyl)pyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2R)-4,4-difluoro-2-(2-sulfanylpropyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(2R)-4,4-difluoro-2-(2-sulfanylpropyl)pyrrolidin-1-yl]-2-methylpropan-1-one is CC(S)C[C@H]1CC(F)(F)CN1C(=O)C(C)C.
What is the InChIKey of 1-[(2R)-4,4-difluoro-2-(2-sulfanylpropyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is JDMRHXKFGFNJET-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H19F2NOS/c1-7(2)10(15)14-6-11(12,13)5-9(14)4-8(3)16/h7-9,16H,4-6H2,1-3H3/t8?,9-/m0/s1.
What are the key properties of 1-[(2R)-4,4-difluoro-2-(2-sulfanylpropyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
1-[(2R)-4,4-difluoro-2-(2-sulfanylpropyl)pyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 251.34 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4,4-difluoro-2-(2-sulfanylpropyl)pyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 163672162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).