tert-butyl (2S)-2-(5-methylsulfinylthiophen-2-yl)pyrrolidine-1-carboxylate

C14H21NO3S2 — CID 146611527

IUPACtert-butyl (2S)-2-(5-methylsulfinylthiophen-2-yl)pyrrolidine-1-carboxylate
SMILESCS(=O)c1ccc([C@@H]2CCCN2C(=O)OC(C)(C)C)s1
InChIInChI=1S/C14H21NO3S2/c1-14(2,3)18-13(16)15-9-5-6-10(15)11-7-8-12(19-11)20(4)17/h7-8,10H,5-6,9H2,1-4H3/t10-,20?/m0/s1
InChIKeyBRHZRAAIDIBEII-SMNKDYLDSA-N
MW315.46 g/mol
LogP3.56
Rot. Bonds2

About tert-butyl (2S)-2-(5-methylsulfinylthiophen-2-yl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(5-methylsulfinylthiophen-2-yl)pyrrolidine-1-carboxylate (PubChem CID 146611527) has the molecular formula C14H21NO3S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5-methylsulfinylthiophen-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(5-methylsulfinylthiophen-2-yl)pyrrolidine-1-carboxylate
PubChem CID146611527
Molecular FormulaC14H21NO3S2
Molecular Weight315.46 g/mol
Exact Mass315.10
IUPAC Nametert-butyl (2S)-2-(5-methylsulfinylthiophen-2-yl)pyrrolidine-1-carboxylate
SMILESCS(=O)c1ccc([C@@H]2CCCN2C(=O)OC(C)(C)C)s1
InChIInChI=1S/C14H21NO3S2/c1-14(2,3)18-13(16)15-9-5-6-10(15)11-7-8-12(19-11)20(4)17/h7-8,10H,5-6,9H2,1-4H3/t10-,20?/m0/s1
InChIKeyBRHZRAAIDIBEII-SMNKDYLDSA-N
XLogP3.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(5-methylsulfinylthiophen-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(5-methylsulfinylthiophen-2-yl)pyrrolidine-1-carboxylate (CID 146611527) is tert-butyl (2S)-2-(5-methylsulfinylthiophen-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(5-methylsulfinylthiophen-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(5-methylsulfinylthiophen-2-yl)pyrrolidine-1-carboxylate is CS(=O)c1ccc([C@@H]2CCCN2C(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl (2S)-2-(5-methylsulfinylthiophen-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is BRHZRAAIDIBEII-SMNKDYLDSA-N. The full InChI is InChI=1S/C14H21NO3S2/c1-14(2,3)18-13(16)15-9-5-6-10(15)11-7-8-12(19-11)20(4)17/h7-8,10H,5-6,9H2,1-4H3/t10-,20?/m0/s1.
What are the key properties of tert-butyl (2S)-2-(5-methylsulfinylthiophen-2-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(5-methylsulfinylthiophen-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 315.46 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(5-methylsulfinylthiophen-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 146611527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).