benzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate

C16H19F2NO4 — CID 163297662

IUPACbenzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(F)(F)C1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H19F2NO4/c1-2-22-14(20)16(17,18)13-8-9-19(10-13)15(21)23-11-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
InChIKeyZYHRMAMJYNQFGA-UHFFFAOYSA-N
MW327.33 g/mol
LogP2.84
Rot. Bonds5

About benzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate

benzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate (PubChem CID 163297662) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is benzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate
PubChem CID163297662
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Namebenzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(F)(F)C1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H19F2NO4/c1-2-22-14(20)16(17,18)13-8-9-19(10-13)15(21)23-11-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
InChIKeyZYHRMAMJYNQFGA-UHFFFAOYSA-N
XLogP2.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
N-Cbz-4-piperidineacetic acid
CID 1502086
(R)-1-((Benzyloxy)carbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 66750957
1,3-Pyrrolidinedicarboxylic acid, 4-ethyl-, 1-(phenylmethyl) ester, (3R,4S)-
CID 89439875
Z-Pyr-OtBu
CID 10615573
1-O-benzyl 2-O-ethenyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 21152457
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 10927235
2-O-benzyl 1-O-tert-butyl (2S)-4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate
CID 11727918
(R)-2-benzyl 1-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 820870
3-Benzyl 1-tert-butyl pyrrolidine-1,3-dicarboxylate
CID 12162212
2-Benzyl 1-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 13893414

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate (CID 163297662) is benzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate is CCOC(=O)C(F)(F)C1CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate?
The InChIKey is ZYHRMAMJYNQFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO4/c1-2-22-14(20)16(17,18)13-8-9-19(10-13)15(21)23-11-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3.
What are the key properties of benzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate?
benzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate has a molecular weight of 327.33 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 163297662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).