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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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).