tert-butyl (2S)-2-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfinylethyl]pyrrolidine-1-carboxylate

C18H27NO4S — CID 101080146

IUPACtert-butyl (2S)-2-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfinylethyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)C[C@@H](O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27NO4S/c1-13-7-9-14(10-8-13)24(22)12-16(20)15-6-5-11-19(15)17(21)23-18(2,3)4/h7-10,15-16,20H,5-6,11-12H2,1-4H3/t15-,16+,24?/m0/s1
InChIKeyNKAXRMFPQWDMNI-CAFRZEFWSA-N
MW353.48 g/mol
LogP2.86
Rot. Bonds4

About tert-butyl (2S)-2-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfinylethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfinylethyl]pyrrolidine-1-carboxylate (PubChem CID 101080146) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfinylethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfinylethyl]pyrrolidine-1-carboxylate
PubChem CID101080146
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Nametert-butyl (2S)-2-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfinylethyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)C[C@@H](O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27NO4S/c1-13-7-9-14(10-8-13)24(22)12-16(20)15-6-5-11-19(15)17(21)23-18(2,3)4/h7-10,15-16,20H,5-6,11-12H2,1-4H3/t15-,16+,24?/m0/s1
InChIKeyNKAXRMFPQWDMNI-CAFRZEFWSA-N
XLogP2.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-2-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfinylethyl]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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfinylethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfinylethyl]pyrrolidine-1-carboxylate (CID 101080146) is tert-butyl (2S)-2-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfinylethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfinylethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfinylethyl]pyrrolidine-1-carboxylate is Cc1ccc(S(=O)C[C@@H](O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-2-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfinylethyl]pyrrolidine-1-carboxylate?
The InChIKey is NKAXRMFPQWDMNI-CAFRZEFWSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-13-7-9-14(10-8-13)24(22)12-16(20)15-6-5-11-19(15)17(21)23-18(2,3)4/h7-10,15-16,20H,5-6,11-12H2,1-4H3/t15-,16+,24?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfinylethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfinylethyl]pyrrolidine-1-carboxylate has a molecular weight of 353.48 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfinylethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 101080146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).