5-[(dimethylamino)methyl]-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol

C12H26N2O4S — CID 79593792

IUPAC5-[(dimethylamino)methyl]-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol
SMILESCC(C)OCCS(=O)(=O)N1CC(O)CC1CN(C)C
InChIInChI=1S/C12H26N2O4S/c1-10(2)18-5-6-19(16,17)14-9-12(15)7-11(14)8-13(3)4/h10-12,15H,5-9H2,1-4H3
InChIKeyASGBXYBHRHMANW-UHFFFAOYSA-N
MW294.42 g/mol
LogP-0.26
Rot. Bonds7

About 5-[(dimethylamino)methyl]-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol

5-[(dimethylamino)methyl]-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol (PubChem CID 79593792) has the molecular formula C12H26N2O4S and a molecular weight of 294.42 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol
PubChem CID79593792
Molecular FormulaC12H26N2O4S
Molecular Weight294.42 g/mol
Exact Mass294.16
IUPAC Name5-[(dimethylamino)methyl]-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol
SMILESCC(C)OCCS(=O)(=O)N1CC(O)CC1CN(C)C
InChIInChI=1S/C12H26N2O4S/c1-10(2)18-5-6-19(16,17)14-9-12(15)7-11(14)8-13(3)4/h10-12,15H,5-9H2,1-4H3
InChIKeyASGBXYBHRHMANW-UHFFFAOYSA-N
XLogP-0.26
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol?
The IUPAC name of 5-[(dimethylamino)methyl]-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol (CID 79593792) is 5-[(dimethylamino)methyl]-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol.
What is the SMILES notation for 5-[(dimethylamino)methyl]-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol?
The canonical SMILES for 5-[(dimethylamino)methyl]-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol is CC(C)OCCS(=O)(=O)N1CC(O)CC1CN(C)C.
What is the InChIKey of 5-[(dimethylamino)methyl]-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol?
The InChIKey is ASGBXYBHRHMANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O4S/c1-10(2)18-5-6-19(16,17)14-9-12(15)7-11(14)8-13(3)4/h10-12,15H,5-9H2,1-4H3.
What are the key properties of 5-[(dimethylamino)methyl]-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol?
5-[(dimethylamino)methyl]-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol has a molecular weight of 294.42 g/mol, XLogP of -0.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol is sourced from PubChem (CID 79593792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).