(2,5-difluorophenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone

C15H20F2N2O2 — CID 72932081

IUPAC(2,5-difluorophenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCN(C)C[C@@H]1CN(C(=O)c2cc(F)ccc2F)C[C@@H]1CO
InChIInChI=1S/C15H20F2N2O2/c1-18(2)6-10-7-19(8-11(10)9-20)15(21)13-5-12(16)3-4-14(13)17/h3-5,10-11,20H,6-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyGAJCXVQRILBWEC-GHMZBOCLSA-N
MW298.33 g/mol
LogP1.21
Rot. Bonds4

About (2,5-difluorophenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone

(2,5-difluorophenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 72932081) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is (2,5-difluorophenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-difluorophenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID72932081
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Name(2,5-difluorophenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCN(C)C[C@@H]1CN(C(=O)c2cc(F)ccc2F)C[C@@H]1CO
InChIInChI=1S/C15H20F2N2O2/c1-18(2)6-10-7-19(8-11(10)9-20)15(21)13-5-12(16)3-4-14(13)17/h3-5,10-11,20H,6-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyGAJCXVQRILBWEC-GHMZBOCLSA-N
XLogP1.21
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Piperidinemethanol, 1-benzoyl-
CID 10262870
(2,3-Difluorophenyl)(pyrrolidin-1-yl)methanone
CID 588093
US10214537, Example 153
CID 132220333
2-Pyrrolidinone, 1-(4-fluorobenzoyl)-5-(pentyloxy)-, (+-)-
CID 3077948
(3S)-1-Benzoylpyrrolidin-3-OL
CID 58357553
2,6-Difluoro-N-[(oxolan-3-YL)methyl]-N-propylbenzamide
CID 91915475
N-[(Oxolan-3-YL)methyl]-N-propyl-4-(trifluoromethyl)benzamide
CID 91915481
N-[(Oxolan-3-YL)methyl]-N-propyl-2-(trifluoromethyl)benzamide
CID 91915487
1-[3-(Dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-YL]-2-(2-fluorophenyl)ethan-1-one
CID 124050029
1-(2,3-Difluoro-4-methylbenzoyl)pyrrolidine
CID 1295544
((3R*,4R*)-1-(3-chloro-4-fluorobenzoyl)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}pyrrolidin-3-yl)methanol
CID 70761605
{4-[(3S,4S)-4-(hydroxymethyl)tetrahydro-1H-pyrrol-3-yl]piperidino}[4-(trifluoromethyl)phenyl]methanone
CID 91921183

Frequently Asked Questions

What is the IUPAC name of (2,5-difluorophenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2,5-difluorophenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 72932081) is (2,5-difluorophenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,5-difluorophenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,5-difluorophenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone is CN(C)C[C@@H]1CN(C(=O)c2cc(F)ccc2F)C[C@@H]1CO.
What is the InChIKey of (2,5-difluorophenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is GAJCXVQRILBWEC-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-18(2)6-10-7-19(8-11(10)9-20)15(21)13-5-12(16)3-4-14(13)17/h3-5,10-11,20H,6-9H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of (2,5-difluorophenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(2,5-difluorophenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 298.33 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluorophenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 72932081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).