tert-butyl (2S,4S)-4-(2,3-difluorophenyl)-2-(2-methylsulfinylacetyl)pyrrolidine-1-carboxylate

C18H23F2NO4S — CID 156632470

IUPACtert-butyl (2S,4S)-4-(2,3-difluorophenyl)-2-(2-methylsulfinylacetyl)pyrrolidine-1-carboxylate
SMILESCS(=O)CC(=O)[C@@H]1C[C@@H](c2cccc(F)c2F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23F2NO4S/c1-18(2,3)25-17(23)21-9-11(8-14(21)15(22)10-26(4)24)12-6-5-7-13(19)16(12)20/h5-7,11,14H,8-10H2,1-4H3/t11-,14+,26?/m1/s1
InChIKeyZCUSXTHYQGBDEN-QVRDYDGQSA-N
MW387.45 g/mol
LogP3.01
Rot. Bonds4

About tert-butyl (2S,4S)-4-(2,3-difluorophenyl)-2-(2-methylsulfinylacetyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-(2,3-difluorophenyl)-2-(2-methylsulfinylacetyl)pyrrolidine-1-carboxylate (PubChem CID 156632470) has the molecular formula C18H23F2NO4S and a molecular weight of 387.45 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(2,3-difluorophenyl)-2-(2-methylsulfinylacetyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-(2,3-difluorophenyl)-2-(2-methylsulfinylacetyl)pyrrolidine-1-carboxylate
PubChem CID156632470
Molecular FormulaC18H23F2NO4S
Molecular Weight387.45 g/mol
Exact Mass387.13
IUPAC Nametert-butyl (2S,4S)-4-(2,3-difluorophenyl)-2-(2-methylsulfinylacetyl)pyrrolidine-1-carboxylate
SMILESCS(=O)CC(=O)[C@@H]1C[C@@H](c2cccc(F)c2F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23F2NO4S/c1-18(2,3)25-17(23)21-9-11(8-14(21)15(22)10-26(4)24)12-6-5-7-13(19)16(12)20/h5-7,11,14H,8-10H2,1-4H3/t11-,14+,26?/m1/s1
InChIKeyZCUSXTHYQGBDEN-QVRDYDGQSA-N
XLogP3.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S,4S)-4-(2,3-difluorophenyl)-2-(2-methylsulfinylacetyl)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

(2S,SR)-2-[1-(tert-Butoxycarbonyl)-pyrrolidinyl]-p-tolylsulfinylmethyl ketone
CID 139056761
tert-butyl N-[4-[2-(4-fluorophenyl)cyclopropyl]-2,4-dioxo-3-(1,3-thiazolidin-3-yl)butyl]carbamate
CID 68754096
3-[(2S,3S)-2-[(tert-Butoxycarbonyl)amino]-3-(4-fluorophenyl)-1-oxobutanyl]thiazolidine
CID 69422979
tert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-(1,3-thiazolidin-3-yl)butan-2-yl]carbamate
CID 77619124
tert-Butyl (3R,6S)-6-(2,3-difluorophenyl)-1-[2-(methylsulfinyl)ethyl]-2-oxoazepan-3-ylcarbamate
CID 86595039
tert-butyl (2R,4S,5R)-2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate
CID 87142833
tert-butyl (2S,3S)-3-(3-fluorophenyl)-2-formylpyrrolidine-1-carboxylate
CID 89748916
tert-butyl (2S,3S)-3-(2-fluorophenyl)-2-formylpyrrolidine-1-carboxylate
CID 89748930
tert-butyl (2S,3S)-3-(2,6-difluorophenyl)-2-formylpyrrolidine-1-carboxylate
CID 89748964
Tert-butyl 2-[cyano(cyclopropyl)carbamoyl]-5-(4-fluorophenyl)-2-(2-methylpropyl)-4-methylsulfonylpyrrolidine-1-carboxylate
CID 91169266
tert-butyl (2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylate
CID 118100729
tert-butyl (2R,4R)-4-(3,5-difluorophenyl)-2-formylpyrrolidine-1-carboxylate
CID 134367770

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-(2,3-difluorophenyl)-2-(2-methylsulfinylacetyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-(2,3-difluorophenyl)-2-(2-methylsulfinylacetyl)pyrrolidine-1-carboxylate (CID 156632470) is tert-butyl (2S,4S)-4-(2,3-difluorophenyl)-2-(2-methylsulfinylacetyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-(2,3-difluorophenyl)-2-(2-methylsulfinylacetyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-(2,3-difluorophenyl)-2-(2-methylsulfinylacetyl)pyrrolidine-1-carboxylate is CS(=O)CC(=O)[C@@H]1C[C@@H](c2cccc(F)c2F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-4-(2,3-difluorophenyl)-2-(2-methylsulfinylacetyl)pyrrolidine-1-carboxylate?
The InChIKey is ZCUSXTHYQGBDEN-QVRDYDGQSA-N. The full InChI is InChI=1S/C18H23F2NO4S/c1-18(2,3)25-17(23)21-9-11(8-14(21)15(22)10-26(4)24)12-6-5-7-13(19)16(12)20/h5-7,11,14H,8-10H2,1-4H3/t11-,14+,26?/m1/s1.
What are the key properties of tert-butyl (2S,4S)-4-(2,3-difluorophenyl)-2-(2-methylsulfinylacetyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-(2,3-difluorophenyl)-2-(2-methylsulfinylacetyl)pyrrolidine-1-carboxylate has a molecular weight of 387.45 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-(2,3-difluorophenyl)-2-(2-methylsulfinylacetyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 156632470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).