2-[(2R,3R,4R,5S)-1-benzyl-5-(fluoromethyl)-3,4-dihydroxypyrrolidin-2-yl]-N-methylacetamide

C15H21FN2O3 — CID 90059695

IUPAC2-[(2R,3R,4R,5S)-1-benzyl-5-(fluoromethyl)-3,4-dihydroxypyrrolidin-2-yl]-N-methylacetamide
SMILESCNC(=O)C[C@@H]1[C@@H](O)[C@H](O)[C@@H](CF)N1Cc1ccccc1
InChIInChI=1S/C15H21FN2O3/c1-17-13(19)7-11-14(20)15(21)12(8-16)18(11)9-10-5-3-2-4-6-10/h2-6,11-12,14-15,20-21H,7-9H2,1H3,(H,17,19)/t11-,12-,14-,15-/m1/s1
InChIKeyJMWCTVCVXZAVNR-QHSBEEBCSA-N
MW296.34 g/mol
LogP0.07
Rot. Bonds5

About 2-[(2R,3R,4R,5S)-1-benzyl-5-(fluoromethyl)-3,4-dihydroxypyrrolidin-2-yl]-N-methylacetamide

2-[(2R,3R,4R,5S)-1-benzyl-5-(fluoromethyl)-3,4-dihydroxypyrrolidin-2-yl]-N-methylacetamide (PubChem CID 90059695) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5S)-1-benzyl-5-(fluoromethyl)-3,4-dihydroxypyrrolidin-2-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(2R,3R,4R,5S)-1-benzyl-5-(fluoromethyl)-3,4-dihydroxypyrrolidin-2-yl]-N-methylacetamide
PubChem CID90059695
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name2-[(2R,3R,4R,5S)-1-benzyl-5-(fluoromethyl)-3,4-dihydroxypyrrolidin-2-yl]-N-methylacetamide
SMILESCNC(=O)C[C@@H]1[C@@H](O)[C@H](O)[C@@H](CF)N1Cc1ccccc1
InChIInChI=1S/C15H21FN2O3/c1-17-13(19)7-11-14(20)15(21)12(8-16)18(11)9-10-5-3-2-4-6-10/h2-6,11-12,14-15,20-21H,7-9H2,1H3,(H,17,19)/t11-,12-,14-,15-/m1/s1
InChIKeyJMWCTVCVXZAVNR-QHSBEEBCSA-N
XLogP0.07
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(2R,3R,4R,5S)-1-benzyl-5-(fluoromethyl)-3,4-dihydroxypyrrolidin-2-yl]-N-methylacetamide with MolForge

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Related Compounds

2-[1-benzyl-5-(difluoromethyl)-3-fluoro-4-hydroxypyrrolidin-2-yl]-N-methylacetamide
CID 123770569
(3aR,4S,6S,7R,7aS)-5-benzyl-6-(fluoromethyl)-7-hydroxy-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 90064715
1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 67340937
2-[(4aR,6R,7S,7aR)-5-benzyl-7-fluoro-2-phenyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-yl]-N-methylacetamide
CID 118404473
N-[[(2R,3S,4R,5R)-1-benzyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
CID 118404468
N-[[(2R,3R,4S,5R)-1-benzyl-4-fluoro-3-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
CID 90059668
2-(1-benzyl-5-oxopyrrolidin-3-yl)-N-methylacetamide
CID 139763375
methyl (2S,3S)-1-benzyl-3-ethylaziridine-2-carboxylate
CID 11148704
[(2S,3R,4S,5R,6R)-1-benzyl-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylcarbamoyl)piperidin-3-yl] benzoate
CID 118459832
2-[(3S,4R)-1-benzyl-2-oxo-4-propylpyrrolidin-3-yl]-N-methylacetamide
CID 53239998
methyl (2S,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate
CID 15487669
2-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-2-yl]-N-methylacetamide
CID 144581159

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5S)-1-benzyl-5-(fluoromethyl)-3,4-dihydroxypyrrolidin-2-yl]-N-methylacetamide?
The IUPAC name of 2-[(2R,3R,4R,5S)-1-benzyl-5-(fluoromethyl)-3,4-dihydroxypyrrolidin-2-yl]-N-methylacetamide (CID 90059695) is 2-[(2R,3R,4R,5S)-1-benzyl-5-(fluoromethyl)-3,4-dihydroxypyrrolidin-2-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(2R,3R,4R,5S)-1-benzyl-5-(fluoromethyl)-3,4-dihydroxypyrrolidin-2-yl]-N-methylacetamide?
The canonical SMILES for 2-[(2R,3R,4R,5S)-1-benzyl-5-(fluoromethyl)-3,4-dihydroxypyrrolidin-2-yl]-N-methylacetamide is CNC(=O)C[C@@H]1[C@@H](O)[C@H](O)[C@@H](CF)N1Cc1ccccc1.
What is the InChIKey of 2-[(2R,3R,4R,5S)-1-benzyl-5-(fluoromethyl)-3,4-dihydroxypyrrolidin-2-yl]-N-methylacetamide?
The InChIKey is JMWCTVCVXZAVNR-QHSBEEBCSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-17-13(19)7-11-14(20)15(21)12(8-16)18(11)9-10-5-3-2-4-6-10/h2-6,11-12,14-15,20-21H,7-9H2,1H3,(H,17,19)/t11-,12-,14-,15-/m1/s1.
What are the key properties of 2-[(2R,3R,4R,5S)-1-benzyl-5-(fluoromethyl)-3,4-dihydroxypyrrolidin-2-yl]-N-methylacetamide?
2-[(2R,3R,4R,5S)-1-benzyl-5-(fluoromethyl)-3,4-dihydroxypyrrolidin-2-yl]-N-methylacetamide has a molecular weight of 296.34 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,5S)-1-benzyl-5-(fluoromethyl)-3,4-dihydroxypyrrolidin-2-yl]-N-methylacetamide is sourced from PubChem (CID 90059695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).