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

C16H19F2NO3 — CID 59800177

IUPACbenzyl (3R,4S)-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-/m0/s1
InChIKeyYWUKUMDSJGEAAB-KBPBESRZSA-N
MW311.33 g/mol
LogP2.13
Rot. Bonds6

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

benzyl (3R,4S)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylate (PubChem CID 59800177) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is benzyl (3R,4S)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4S)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylate
PubChem CID59800177
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Namebenzyl (3R,4S)-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-/m0/s1
InChIKeyYWUKUMDSJGEAAB-KBPBESRZSA-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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Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4S)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylate?
The IUPAC name of benzyl (3R,4S)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylate (CID 59800177) is benzyl (3R,4S)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for benzyl (3R,4S)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for benzyl (3R,4S)-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,4S)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylate?
The InChIKey is YWUKUMDSJGEAAB-KBPBESRZSA-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-/m0/s1.
What are the key properties of benzyl (3R,4S)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylate?
benzyl (3R,4S)-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,4S)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 59800177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).