dibenzyl (3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate

C22H23F2NO4 — CID 24998025

IUPACdibenzyl (3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CN(CC(F)F)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C22H23F2NO4/c23-20(24)13-25-11-18(21(26)28-14-16-7-3-1-4-8-16)19(12-25)22(27)29-15-17-9-5-2-6-10-17/h1-10,18-20H,11-15H2/t18-,19-/m1/s1
InChIKeyRVKLGPRIQSEIFL-RTBURBONSA-N
MW403.43 g/mol
LogP3.29
Rot. Bonds8

About dibenzyl (3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate

dibenzyl (3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate (PubChem CID 24998025) has the molecular formula C22H23F2NO4 and a molecular weight of 403.43 g/mol. Its IUPAC name is dibenzyl (3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate
PubChem CID24998025
Molecular FormulaC22H23F2NO4
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Namedibenzyl (3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CN(CC(F)F)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C22H23F2NO4/c23-20(24)13-25-11-18(21(26)28-14-16-7-3-1-4-8-16)19(12-25)22(27)29-15-17-9-5-2-6-10-17/h1-10,18-20H,11-15H2/t18-,19-/m1/s1
InChIKeyRVKLGPRIQSEIFL-RTBURBONSA-N
XLogP3.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-1-(2,2-difluoroethyl)-4-(2-phenylethoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 59800164
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
dibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate
CID 164643868
benzyl 1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 86678243
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098
1-O-benzyl 3-O-ethyl (3R,4R)-4-(difluoromethyl)pyrrolidine-1,3-dicarboxylate
CID 162471277
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylate
CID 154728884
2-O-benzyl 1-O-methyl (1R,2R,4R)-4-methoxycyclopentane-1,2-dicarboxylate
CID 153256212
dibenzyl 2-(2,2-difluoroethyl)propanedioate
CID 177361519

Frequently Asked Questions

What is the IUPAC name of dibenzyl (3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate?
The IUPAC name of dibenzyl (3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate (CID 24998025) is dibenzyl (3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate.
What is the SMILES notation for dibenzyl (3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate?
The canonical SMILES for dibenzyl (3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate is O=C(OCc1ccccc1)[C@@H]1CN(CC(F)F)C[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate?
The InChIKey is RVKLGPRIQSEIFL-RTBURBONSA-N. The full InChI is InChI=1S/C22H23F2NO4/c23-20(24)13-25-11-18(21(26)28-14-16-7-3-1-4-8-16)19(12-25)22(27)29-15-17-9-5-2-6-10-17/h1-10,18-20H,11-15H2/t18-,19-/m1/s1.
What are the key properties of dibenzyl (3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate?
dibenzyl (3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate has a molecular weight of 403.43 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate is sourced from PubChem (CID 24998025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).