3-tert-butylsulfonyl-1-(3-propan-2-ylpyrrolidin-3-yl)propan-1-one

C14H27NO3S — CID 106982343

IUPAC3-tert-butylsulfonyl-1-(3-propan-2-ylpyrrolidin-3-yl)propan-1-one
SMILESCC(C)C1(C(=O)CCS(=O)(=O)C(C)(C)C)CCNC1
InChIInChI=1S/C14H27NO3S/c1-11(2)14(7-8-15-10-14)12(16)6-9-19(17,18)13(3,4)5/h11,15H,6-10H2,1-5H3
InChIKeyLINOSODVJLHRIJ-UHFFFAOYSA-N
MW289.44 g/mol
LogP1.79
Rot. Bonds5

About 3-tert-butylsulfonyl-1-(3-propan-2-ylpyrrolidin-3-yl)propan-1-one

3-tert-butylsulfonyl-1-(3-propan-2-ylpyrrolidin-3-yl)propan-1-one (PubChem CID 106982343) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is 3-tert-butylsulfonyl-1-(3-propan-2-ylpyrrolidin-3-yl)propan-1-one.

Molecular Properties

Compound Name3-tert-butylsulfonyl-1-(3-propan-2-ylpyrrolidin-3-yl)propan-1-one
PubChem CID106982343
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Name3-tert-butylsulfonyl-1-(3-propan-2-ylpyrrolidin-3-yl)propan-1-one
SMILESCC(C)C1(C(=O)CCS(=O)(=O)C(C)(C)C)CCNC1
InChIInChI=1S/C14H27NO3S/c1-11(2)14(7-8-15-10-14)12(16)6-9-19(17,18)13(3,4)5/h11,15H,6-10H2,1-5H3
InChIKeyLINOSODVJLHRIJ-UHFFFAOYSA-N
XLogP1.79
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfonyl-1-(3-propan-2-ylpyrrolidin-3-yl)propan-1-one?
The IUPAC name of 3-tert-butylsulfonyl-1-(3-propan-2-ylpyrrolidin-3-yl)propan-1-one (CID 106982343) is 3-tert-butylsulfonyl-1-(3-propan-2-ylpyrrolidin-3-yl)propan-1-one.
What is the SMILES notation for 3-tert-butylsulfonyl-1-(3-propan-2-ylpyrrolidin-3-yl)propan-1-one?
The canonical SMILES for 3-tert-butylsulfonyl-1-(3-propan-2-ylpyrrolidin-3-yl)propan-1-one is CC(C)C1(C(=O)CCS(=O)(=O)C(C)(C)C)CCNC1.
What is the InChIKey of 3-tert-butylsulfonyl-1-(3-propan-2-ylpyrrolidin-3-yl)propan-1-one?
The InChIKey is LINOSODVJLHRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-11(2)14(7-8-15-10-14)12(16)6-9-19(17,18)13(3,4)5/h11,15H,6-10H2,1-5H3.
What are the key properties of 3-tert-butylsulfonyl-1-(3-propan-2-ylpyrrolidin-3-yl)propan-1-one?
3-tert-butylsulfonyl-1-(3-propan-2-ylpyrrolidin-3-yl)propan-1-one has a molecular weight of 289.44 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfonyl-1-(3-propan-2-ylpyrrolidin-3-yl)propan-1-one is sourced from PubChem (CID 106982343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).