tert-butyl 2-(4-methoxycarbonylphenyl)sulfanylpyrrolidine-1-carboxylate

C17H23NO4S — CID 162412373

IUPACtert-butyl 2-(4-methoxycarbonylphenyl)sulfanylpyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(SC2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H23NO4S/c1-17(2,3)22-16(20)18-11-5-6-14(18)23-13-9-7-12(8-10-13)15(19)21-4/h7-10,14H,5-6,11H2,1-4H3
InChIKeyPEIQWIHTLJWFMV-UHFFFAOYSA-N
MW337.44 g/mol
LogP3.92
Rot. Bonds3

About tert-butyl 2-(4-methoxycarbonylphenyl)sulfanylpyrrolidine-1-carboxylate

tert-butyl 2-(4-methoxycarbonylphenyl)sulfanylpyrrolidine-1-carboxylate (PubChem CID 162412373) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is tert-butyl 2-(4-methoxycarbonylphenyl)sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-methoxycarbonylphenyl)sulfanylpyrrolidine-1-carboxylate
PubChem CID162412373
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Nametert-butyl 2-(4-methoxycarbonylphenyl)sulfanylpyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(SC2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H23NO4S/c1-17(2,3)22-16(20)18-11-5-6-14(18)23-13-9-7-12(8-10-13)15(19)21-4/h7-10,14H,5-6,11H2,1-4H3
InChIKeyPEIQWIHTLJWFMV-UHFFFAOYSA-N
XLogP3.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-(4-methoxycarbonylphenyl)sulfanylpyrrolidine-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

tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 11536817
tert-butyl (2R)-2-[(4-methoxycarbonylphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 98990393
1-O-tert-butyl 2-O-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908637
tert-butyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724026
tert-butyl 4-(4-methoxycarbonylphenyl)-2-methylpiperidine-1-carboxylate
CID 177300820
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl (2R)-2-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 53469483
tert-butyl (2R)-2-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]piperidine-1-carboxylate
CID 86731619
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
tert-butyl (6S)-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163661065
tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724029

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-methoxycarbonylphenyl)sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-methoxycarbonylphenyl)sulfanylpyrrolidine-1-carboxylate (CID 162412373) is tert-butyl 2-(4-methoxycarbonylphenyl)sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-methoxycarbonylphenyl)sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-methoxycarbonylphenyl)sulfanylpyrrolidine-1-carboxylate is COC(=O)c1ccc(SC2CCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-(4-methoxycarbonylphenyl)sulfanylpyrrolidine-1-carboxylate?
The InChIKey is PEIQWIHTLJWFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-17(2,3)22-16(20)18-11-5-6-14(18)23-13-9-7-12(8-10-13)15(19)21-4/h7-10,14H,5-6,11H2,1-4H3.
What are the key properties of tert-butyl 2-(4-methoxycarbonylphenyl)sulfanylpyrrolidine-1-carboxylate?
tert-butyl 2-(4-methoxycarbonylphenyl)sulfanylpyrrolidine-1-carboxylate has a molecular weight of 337.44 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-methoxycarbonylphenyl)sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 162412373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).