tert-butyl (2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pyrrolidine-1-carboxylate

C17H25NO3S — CID 139037347

IUPACtert-butyl (2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pyrrolidine-1-carboxylate
SMILESCc1ccc([S@](=O)C[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H25NO3S/c1-13-7-9-15(10-8-13)22(20)12-14-6-5-11-18(14)16(19)21-17(2,3)4/h7-10,14H,5-6,11-12H2,1-4H3/t14-,22+/m0/s1
InChIKeyJFXNEVDUQSEBMW-RCDICMHDSA-N
MW323.46 g/mol
LogP3.50
Rot. Bonds3

About tert-butyl (2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 139037347) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pyrrolidine-1-carboxylate
PubChem CID139037347
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Nametert-butyl (2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pyrrolidine-1-carboxylate
SMILESCc1ccc([S@](=O)C[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H25NO3S/c1-13-7-9-15(10-8-13)22(20)12-14-6-5-11-18(14)16(19)21-17(2,3)4/h7-10,14H,5-6,11-12H2,1-4H3/t14-,22+/m0/s1
InChIKeyJFXNEVDUQSEBMW-RCDICMHDSA-N
XLogP3.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclohexyl-N-methyl-3-[(4-methylphenyl)sulfonyl]propanamide
CID 6457597
1-{[(4-Methylphenyl)sulfonyl]acetyl}pyrrolidine
CID 975432
3-{1-[(4-Methylphenyl)sulfonyl]propyl}-1,3-oxazolan-2-one
CID 3636890
N-(1,1-dioxidotetrahydro-3-thienyl)-N-methyl-2-[(4-methylphenyl)thio]acetamide
CID 2940172
(2S,SR)-2-[1-(tert-Butoxycarbonyl)-pyrrolidinyl]-p-tolylsulfinylmethyl ketone
CID 139056761
7-tert-Butoxycarbonyl-2-p-tolylsulfonyl-7-azabicyclo[2.2.1]-hepta-2-ene
CID 14936170
tert-butyl 4-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 42643314
Tert-butyl 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 85410122
Tert-butyl 4-((4-(trifluoromethyl)phenyl)sulfonyl)piperidine-1-carboxylate
CID 18538712
Tert-butyl 4-((4-(trifluoromethyl)phenyl)thio)piperidine-1-carboxylate
CID 18539202
(3R)-1-(tert-Butoxycarbonyl)-3-[(4-fluorobenzylthio)methyl]pyrrolidine
CID 54249072
tert-butyl (3R)-3-[[fluoro(phenyl)methyl]sulfonylmethyl]pyrrolidine-1-carboxylate
CID 54450072

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pyrrolidine-1-carboxylate (CID 139037347) is tert-butyl (2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pyrrolidine-1-carboxylate is Cc1ccc([S@](=O)C[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is JFXNEVDUQSEBMW-RCDICMHDSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-13-7-9-15(10-8-13)22(20)12-14-6-5-11-18(14)16(19)21-17(2,3)4/h7-10,14H,5-6,11-12H2,1-4H3/t14-,22+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 323.46 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139037347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).