benzyl (3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylate

C16H19F2NO3 — CID 59800182

IUPACbenzyl (3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylate
SMILESCC(=O)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C16H19F2NO3/c1-11(20)13-7-19(9-15(17)18)8-14(13)16(21)22-10-12-5-3-2-4-6-12/h2-6,13-15H,7-10H2,1H3/t13-,14+/m1/s1
InChIKeyYWUKUMDSJGEAAB-KGLIPLIRSA-N
MW311.33 g/mol
LogP2.13
Rot. Bonds6

About benzyl (3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylate

benzyl (3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylate (PubChem CID 59800182) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is benzyl (3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylate
PubChem CID59800182
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Namebenzyl (3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylate
SMILESCC(=O)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C16H19F2NO3/c1-11(20)13-7-19(9-15(17)18)8-14(13)16(21)22-10-12-5-3-2-4-6-12/h2-6,13-15H,7-10H2,1H3/t13-,14+/m1/s1
InChIKeyYWUKUMDSJGEAAB-KGLIPLIRSA-N
XLogP2.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-Pyrrolidinedicarboxylic acid, 4-ethyl-, 1-(phenylmethyl) ester, (3R,4S)-
CID 89439875
3-Benzyl 1-tert-butyl pyrrolidine-1,3-dicarboxylate
CID 12162212
rac-(3R,4R)-1-((benzyloxy)carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 70207030
rac-(3R,4R)-1-((benzyloxy)carbonyl)-4-(difluoromethyl)pyrrolidine-3-carboxylic acid
CID 121604476
Benzyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate
CID 134847571
Benzyl 1-(2,2-difluoroethyl)piperidine-4-carboxylate
CID 134847645
Benzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate
CID 163297662
Dimethyl 2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanedioate
CID 14122096
1-(2,5-Difluorophenyl)ethyl 1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 71889718
benzyl (4S)-4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate
CID 10991811
Benzyl 4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate
CID 21261026
1-Benzyloxycarbonyl-4-(R)-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine
CID 21971261

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylate?
The IUPAC name of benzyl (3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylate (CID 59800182) is benzyl (3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for benzyl (3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for benzyl (3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylate is CC(=O)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylate?
The InChIKey is YWUKUMDSJGEAAB-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H19F2NO3/c1-11(20)13-7-19(9-15(17)18)8-14(13)16(21)22-10-12-5-3-2-4-6-12/h2-6,13-15H,7-10H2,1H3/t13-,14+/m1/s1.
What are the key properties of benzyl (3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylate?
benzyl (3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylate has a molecular weight of 311.33 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 59800182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).