2,2-dimethyl-1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]propan-1-one

C10H19NO3S — CID 97414847

IUPAC2,2-dimethyl-1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CC[C@H](S(C)(=O)=O)C1
InChIInChI=1S/C10H19NO3S/c1-10(2,3)9(12)11-6-5-8(7-11)15(4,13)14/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyCOBQLINZWYSESY-QMMMGPOBSA-N
MW233.33 g/mol
LogP0.68
Rot. Bonds1

About 2,2-dimethyl-1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]propan-1-one

2,2-dimethyl-1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]propan-1-one (PubChem CID 97414847) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]propan-1-one
PubChem CID97414847
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name2,2-dimethyl-1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CC[C@H](S(C)(=O)=O)C1
InChIInChI=1S/C10H19NO3S/c1-10(2,3)9(12)11-6-5-8(7-11)15(4,13)14/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyCOBQLINZWYSESY-QMMMGPOBSA-N
XLogP0.68
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]propan-1-one (CID 97414847) is 2,2-dimethyl-1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]propan-1-one is CC(C)(C)C(=O)N1CC[C@H](S(C)(=O)=O)C1.
What is the InChIKey of 2,2-dimethyl-1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]propan-1-one?
The InChIKey is COBQLINZWYSESY-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-10(2,3)9(12)11-6-5-8(7-11)15(4,13)14/h8H,5-7H2,1-4H3/t8-/m0/s1.
What are the key properties of 2,2-dimethyl-1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]propan-1-one?
2,2-dimethyl-1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]propan-1-one has a molecular weight of 233.33 g/mol, XLogP of 0.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 97414847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).