5-[(dimethylamino)methyl]-1-(2,2-dimethylpropylsulfonyl)pyrrolidin-3-ol

C12H26N2O3S — CID 66052398

IUPAC5-[(dimethylamino)methyl]-1-(2,2-dimethylpropylsulfonyl)pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1S(=O)(=O)CC(C)(C)C
InChIInChI=1S/C12H26N2O3S/c1-12(2,3)9-18(16,17)14-8-11(15)6-10(14)7-13(4)5/h10-11,15H,6-9H2,1-5H3
InChIKeyPSUYGNPVGSBEDQ-UHFFFAOYSA-N
MW278.42 g/mol
LogP0.36
Rot. Bonds4

About 5-[(dimethylamino)methyl]-1-(2,2-dimethylpropylsulfonyl)pyrrolidin-3-ol

5-[(dimethylamino)methyl]-1-(2,2-dimethylpropylsulfonyl)pyrrolidin-3-ol (PubChem CID 66052398) has the molecular formula C12H26N2O3S and a molecular weight of 278.42 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-1-(2,2-dimethylpropylsulfonyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-1-(2,2-dimethylpropylsulfonyl)pyrrolidin-3-ol
PubChem CID66052398
Molecular FormulaC12H26N2O3S
Molecular Weight278.42 g/mol
Exact Mass278.17
IUPAC Name5-[(dimethylamino)methyl]-1-(2,2-dimethylpropylsulfonyl)pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1S(=O)(=O)CC(C)(C)C
InChIInChI=1S/C12H26N2O3S/c1-12(2,3)9-18(16,17)14-8-11(15)6-10(14)7-13(4)5/h10-11,15H,6-9H2,1-5H3
InChIKeyPSUYGNPVGSBEDQ-UHFFFAOYSA-N
XLogP0.36
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-1-(2,2-dimethylpropylsulfonyl)pyrrolidin-3-ol?
The IUPAC name of 5-[(dimethylamino)methyl]-1-(2,2-dimethylpropylsulfonyl)pyrrolidin-3-ol (CID 66052398) is 5-[(dimethylamino)methyl]-1-(2,2-dimethylpropylsulfonyl)pyrrolidin-3-ol.
What is the SMILES notation for 5-[(dimethylamino)methyl]-1-(2,2-dimethylpropylsulfonyl)pyrrolidin-3-ol?
The canonical SMILES for 5-[(dimethylamino)methyl]-1-(2,2-dimethylpropylsulfonyl)pyrrolidin-3-ol is CN(C)CC1CC(O)CN1S(=O)(=O)CC(C)(C)C.
What is the InChIKey of 5-[(dimethylamino)methyl]-1-(2,2-dimethylpropylsulfonyl)pyrrolidin-3-ol?
The InChIKey is PSUYGNPVGSBEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O3S/c1-12(2,3)9-18(16,17)14-8-11(15)6-10(14)7-13(4)5/h10-11,15H,6-9H2,1-5H3.
What are the key properties of 5-[(dimethylamino)methyl]-1-(2,2-dimethylpropylsulfonyl)pyrrolidin-3-ol?
5-[(dimethylamino)methyl]-1-(2,2-dimethylpropylsulfonyl)pyrrolidin-3-ol has a molecular weight of 278.42 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-1-(2,2-dimethylpropylsulfonyl)pyrrolidin-3-ol is sourced from PubChem (CID 66052398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).