[3-tert-butyl-1-[(1,3-dimethylcyclobutyl)methylsulfonyl]pyrrolidin-3-yl]methanol

C16H31NO3S — CID 166282402

IUPAC[3-tert-butyl-1-[(1,3-dimethylcyclobutyl)methylsulfonyl]pyrrolidin-3-yl]methanol
SMILESCC1CC(C)(CS(=O)(=O)N2CCC(CO)(C(C)(C)C)C2)C1
InChIInChI=1S/C16H31NO3S/c1-13-8-15(5,9-13)12-21(19,20)17-7-6-16(10-17,11-18)14(2,3)4/h13,18H,6-12H2,1-5H3
InChIKeyGQPUNLRZDTWWJJ-UHFFFAOYSA-N
MW317.50 g/mol
LogP2.48
Rot. Bonds4

About [3-tert-butyl-1-[(1,3-dimethylcyclobutyl)methylsulfonyl]pyrrolidin-3-yl]methanol

[3-tert-butyl-1-[(1,3-dimethylcyclobutyl)methylsulfonyl]pyrrolidin-3-yl]methanol (PubChem CID 166282402) has the molecular formula C16H31NO3S and a molecular weight of 317.50 g/mol. Its IUPAC name is [3-tert-butyl-1-[(1,3-dimethylcyclobutyl)methylsulfonyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[3-tert-butyl-1-[(1,3-dimethylcyclobutyl)methylsulfonyl]pyrrolidin-3-yl]methanol
PubChem CID166282402
Molecular FormulaC16H31NO3S
Molecular Weight317.50 g/mol
Exact Mass317.20
IUPAC Name[3-tert-butyl-1-[(1,3-dimethylcyclobutyl)methylsulfonyl]pyrrolidin-3-yl]methanol
SMILESCC1CC(C)(CS(=O)(=O)N2CCC(CO)(C(C)(C)C)C2)C1
InChIInChI=1S/C16H31NO3S/c1-13-8-15(5,9-13)12-21(19,20)17-7-6-16(10-17,11-18)14(2,3)4/h13,18H,6-12H2,1-5H3
InChIKeyGQPUNLRZDTWWJJ-UHFFFAOYSA-N
XLogP2.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-1-pentylsulfonylpyrrolidin-3-yl]methanol
CID 97306346
[8-Fluoro-6-(1-propan-2-ylcyclopropyl)sulfonyl-6-azaspiro[3.4]octan-8-yl]methanol
CID 166282344
[1-(2,2-Dimethylpropylsulfonyl)pyrrolidin-3-yl]methanol
CID 64478221
(1-Pentylsulfonylpyrrolidin-3-yl)methanol
CID 75484917
2-(3,3-Diethylpyrrolidin-1-yl)sulfonylpropan-1-ol
CID 80193273
4-(3,3-Diethylpyrrolidin-1-yl)sulfonylbutan-1-ol
CID 80193836
3-(3,3-Diethylpyrrolidin-1-yl)sulfonylpropan-1-ol
CID 80193837
[(3R)-1-pentylsulfonylpyrrolidin-3-yl]methanol
CID 97306347
2-[1-(3,3-Dimethylbutylsulfonyl)pyrrolidin-3-yl]ethanol
CID 103820089
[1-(3,3-Dimethylbutylsulfonyl)pyrrolidin-3-yl]methanol
CID 103916500
2-(3-Tert-butylpyrrolidin-1-yl)sulfonylethanol
CID 104488135
2-(3-Propan-2-ylpyrrolidin-1-yl)sulfonylethanol
CID 104488139

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-1-[(1,3-dimethylcyclobutyl)methylsulfonyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [3-tert-butyl-1-[(1,3-dimethylcyclobutyl)methylsulfonyl]pyrrolidin-3-yl]methanol (CID 166282402) is [3-tert-butyl-1-[(1,3-dimethylcyclobutyl)methylsulfonyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [3-tert-butyl-1-[(1,3-dimethylcyclobutyl)methylsulfonyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [3-tert-butyl-1-[(1,3-dimethylcyclobutyl)methylsulfonyl]pyrrolidin-3-yl]methanol is CC1CC(C)(CS(=O)(=O)N2CCC(CO)(C(C)(C)C)C2)C1.
What is the InChIKey of [3-tert-butyl-1-[(1,3-dimethylcyclobutyl)methylsulfonyl]pyrrolidin-3-yl]methanol?
The InChIKey is GQPUNLRZDTWWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3S/c1-13-8-15(5,9-13)12-21(19,20)17-7-6-16(10-17,11-18)14(2,3)4/h13,18H,6-12H2,1-5H3.
What are the key properties of [3-tert-butyl-1-[(1,3-dimethylcyclobutyl)methylsulfonyl]pyrrolidin-3-yl]methanol?
[3-tert-butyl-1-[(1,3-dimethylcyclobutyl)methylsulfonyl]pyrrolidin-3-yl]methanol has a molecular weight of 317.50 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-1-[(1,3-dimethylcyclobutyl)methylsulfonyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 166282402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).