(4R)-2-tert-butyl-4-methylsulfonyl-1-propan-2-ylpyrrolidine

C12H25NO2S — CID 167360220

IUPAC(4R)-2-tert-butyl-4-methylsulfonyl-1-propan-2-ylpyrrolidine
SMILESCC(C)N1C[C@H](S(C)(=O)=O)CC1C(C)(C)C
InChIInChI=1S/C12H25NO2S/c1-9(2)13-8-10(16(6,14)15)7-11(13)12(3,4)5/h9-11H,7-8H2,1-6H3/t10-,11?/m1/s1
InChIKeySTEHNRHXBBVLOP-NFJWQWPMSA-N
MW247.40 g/mol
LogP1.93
Rot. Bonds2

About (4R)-2-tert-butyl-4-methylsulfonyl-1-propan-2-ylpyrrolidine

(4R)-2-tert-butyl-4-methylsulfonyl-1-propan-2-ylpyrrolidine (PubChem CID 167360220) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is (4R)-2-tert-butyl-4-methylsulfonyl-1-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name(4R)-2-tert-butyl-4-methylsulfonyl-1-propan-2-ylpyrrolidine
PubChem CID167360220
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name(4R)-2-tert-butyl-4-methylsulfonyl-1-propan-2-ylpyrrolidine
SMILESCC(C)N1C[C@H](S(C)(=O)=O)CC1C(C)(C)C
InChIInChI=1S/C12H25NO2S/c1-9(2)13-8-10(16(6,14)15)7-11(13)12(3,4)5/h9-11H,7-8H2,1-6H3/t10-,11?/m1/s1
InChIKeySTEHNRHXBBVLOP-NFJWQWPMSA-N
XLogP1.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-tert-butyl-4-methylsulfonyl-1-propan-2-ylpyrrolidine?
The IUPAC name of (4R)-2-tert-butyl-4-methylsulfonyl-1-propan-2-ylpyrrolidine (CID 167360220) is (4R)-2-tert-butyl-4-methylsulfonyl-1-propan-2-ylpyrrolidine.
What is the SMILES notation for (4R)-2-tert-butyl-4-methylsulfonyl-1-propan-2-ylpyrrolidine?
The canonical SMILES for (4R)-2-tert-butyl-4-methylsulfonyl-1-propan-2-ylpyrrolidine is CC(C)N1C[C@H](S(C)(=O)=O)CC1C(C)(C)C.
What is the InChIKey of (4R)-2-tert-butyl-4-methylsulfonyl-1-propan-2-ylpyrrolidine?
The InChIKey is STEHNRHXBBVLOP-NFJWQWPMSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-9(2)13-8-10(16(6,14)15)7-11(13)12(3,4)5/h9-11H,7-8H2,1-6H3/t10-,11?/m1/s1.
What are the key properties of (4R)-2-tert-butyl-4-methylsulfonyl-1-propan-2-ylpyrrolidine?
(4R)-2-tert-butyl-4-methylsulfonyl-1-propan-2-ylpyrrolidine has a molecular weight of 247.40 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-tert-butyl-4-methylsulfonyl-1-propan-2-ylpyrrolidine is sourced from PubChem (CID 167360220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).