1-(3-tert-butylsulfonylpyrrolidin-1-yl)-2-pyrrol-1-ylethanone

C14H22N2O3S — CID 71805978

IUPAC1-(3-tert-butylsulfonylpyrrolidin-1-yl)-2-pyrrol-1-ylethanone
SMILESCC(C)(C)S(=O)(=O)C1CCN(C(=O)Cn2cccc2)C1
InChIInChI=1S/C14H22N2O3S/c1-14(2,3)20(18,19)12-6-9-16(10-12)13(17)11-15-7-4-5-8-15/h4-5,7-8,12H,6,9-11H2,1-3H3
InChIKeyPRPRBTMLAZOPCE-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.30
Rot. Bonds3

About 1-(3-tert-butylsulfonylpyrrolidin-1-yl)-2-pyrrol-1-ylethanone

1-(3-tert-butylsulfonylpyrrolidin-1-yl)-2-pyrrol-1-ylethanone (PubChem CID 71805978) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-(3-tert-butylsulfonylpyrrolidin-1-yl)-2-pyrrol-1-ylethanone.

Molecular Properties

Compound Name1-(3-tert-butylsulfonylpyrrolidin-1-yl)-2-pyrrol-1-ylethanone
PubChem CID71805978
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name1-(3-tert-butylsulfonylpyrrolidin-1-yl)-2-pyrrol-1-ylethanone
SMILESCC(C)(C)S(=O)(=O)C1CCN(C(=O)Cn2cccc2)C1
InChIInChI=1S/C14H22N2O3S/c1-14(2,3)20(18,19)12-6-9-16(10-12)13(17)11-15-7-4-5-8-15/h4-5,7-8,12H,6,9-11H2,1-3H3
InChIKeyPRPRBTMLAZOPCE-UHFFFAOYSA-N
XLogP1.30
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-tert-butylsulfonylpyrrolidin-1-yl)-2-indol-1-ylethanone
CID 71805982
1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 97417143
1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-cyclopentylsulfanylethanone
CID 97427285
1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-pyrrol-1-ylethanone
CID 121197489
1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one
CID 97427256
[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-naphthalen-2-ylmethanone
CID 97427288
[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-(4-propylphenyl)methanone
CID 97427224
1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 97417122
3-(3-bromo-4-methoxyphenyl)-1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]propan-1-one
CID 97427247
3-[1-(2-pyrrol-1-ylacetyl)pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159893
4,4,4-trifluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one
CID 90586991
1-piperazin-1-yl-2-pyrrol-1-ylethanone
CID 61350188

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylsulfonylpyrrolidin-1-yl)-2-pyrrol-1-ylethanone?
The IUPAC name of 1-(3-tert-butylsulfonylpyrrolidin-1-yl)-2-pyrrol-1-ylethanone (CID 71805978) is 1-(3-tert-butylsulfonylpyrrolidin-1-yl)-2-pyrrol-1-ylethanone.
What is the SMILES notation for 1-(3-tert-butylsulfonylpyrrolidin-1-yl)-2-pyrrol-1-ylethanone?
The canonical SMILES for 1-(3-tert-butylsulfonylpyrrolidin-1-yl)-2-pyrrol-1-ylethanone is CC(C)(C)S(=O)(=O)C1CCN(C(=O)Cn2cccc2)C1.
What is the InChIKey of 1-(3-tert-butylsulfonylpyrrolidin-1-yl)-2-pyrrol-1-ylethanone?
The InChIKey is PRPRBTMLAZOPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-14(2,3)20(18,19)12-6-9-16(10-12)13(17)11-15-7-4-5-8-15/h4-5,7-8,12H,6,9-11H2,1-3H3.
What are the key properties of 1-(3-tert-butylsulfonylpyrrolidin-1-yl)-2-pyrrol-1-ylethanone?
1-(3-tert-butylsulfonylpyrrolidin-1-yl)-2-pyrrol-1-ylethanone has a molecular weight of 298.41 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylsulfonylpyrrolidin-1-yl)-2-pyrrol-1-ylethanone is sourced from PubChem (CID 71805978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).