benzyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-carboxylate

C12H11F2NO3 — CID 144703222

IUPACbenzyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CC(F)(F)C(=O)N1
InChIInChI=1S/C12H11F2NO3/c13-12(14)6-9(15-11(12)17)10(16)18-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,17)/t9-/m0/s1
InChIKeyDIPITXRCDLEQEB-VIFPVBQESA-N
MW255.22 g/mol
LogP1.25
Rot. Bonds3

About benzyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-carboxylate

benzyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-carboxylate (PubChem CID 144703222) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is benzyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-carboxylate
PubChem CID144703222
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Namebenzyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CC(F)(F)C(=O)N1
InChIInChI=1S/C12H11F2NO3/c13-12(14)6-9(15-11(12)17)10(16)18-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,17)/t9-/m0/s1
InChIKeyDIPITXRCDLEQEB-VIFPVBQESA-N
XLogP1.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-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

1-Benzyl hydrogen 5-oxopyrrolidine-1,2-dicarboxylate
CID 98960
benzyl L-prolinate hydrochloride
CID 3084256
L-Glutamine, N2-[(phenylmethoxy)carbonyl]-
CID 75855
Methyl 2-{[1-(2-{[(benzyloxy)carbonyl]amino}acetyl)pyrrolidin-2-YL]formamido}propanoate
CID 19867937
Benzyl 5-oxopyrrolidine-2-carboxylate
CID 108474
2-(((Benzyloxy)carbonyl)amino)-4-carbamoylbutanoic acid
CID 302426
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
(4-Tert-butyl-2,6-dimethylphenyl)methyl 5-oxopyrrolidine-2-carboxylate
CID 2998411
1-(4-Benzyloxycarbonylamino-4-carboxy-butyryl)-pyrrolidine-2-carboxylic acid
CID 13937817
Cbz-Ala-Gly-Pro-OMe
CID 155545723
Proline benzyl ester
CID 99767
Benzyl 5-oxoprolinate
CID 2381219

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-carboxylate (CID 144703222) is benzyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-carboxylate is O=C(OCc1ccccc1)[C@@H]1CC(F)(F)C(=O)N1.
What is the InChIKey of benzyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-carboxylate?
The InChIKey is DIPITXRCDLEQEB-VIFPVBQESA-N. The full InChI is InChI=1S/C12H11F2NO3/c13-12(14)6-9(15-11(12)17)10(16)18-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,17)/t9-/m0/s1.
What are the key properties of benzyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-carboxylate?
benzyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-carboxylate has a molecular weight of 255.22 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4,4-difluoro-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 144703222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).