(3R,4R)-4-(dimethylamino)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol

C13H20N2O4S — CID 110108036

IUPAC(3R,4R)-4-(dimethylamino)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol
SMILESCOc1cccc(S(=O)(=O)N2C[C@@H](O)[C@H](N(C)C)C2)c1
InChIInChI=1S/C13H20N2O4S/c1-14(2)12-8-15(9-13(12)16)20(17,18)11-6-4-5-10(7-11)19-3/h4-7,12-13,16H,8-9H2,1-3H3/t12-,13-/m1/s1
InChIKeyBQTGBRPGWXFBDP-CHWSQXEVSA-N
MW300.38 g/mol
LogP-0.01
Rot. Bonds4

About (3R,4R)-4-(dimethylamino)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol

(3R,4R)-4-(dimethylamino)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol (PubChem CID 110108036) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is (3R,4R)-4-(dimethylamino)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-(dimethylamino)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol
PubChem CID110108036
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name(3R,4R)-4-(dimethylamino)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol
SMILESCOc1cccc(S(=O)(=O)N2C[C@@H](O)[C@H](N(C)C)C2)c1
InChIInChI=1S/C13H20N2O4S/c1-14(2)12-8-15(9-13(12)16)20(17,18)11-6-4-5-10(7-11)19-3/h4-7,12-13,16H,8-9H2,1-3H3/t12-,13-/m1/s1
InChIKeyBQTGBRPGWXFBDP-CHWSQXEVSA-N
XLogP-0.01
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(dimethylamino)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol?
The IUPAC name of (3R,4R)-4-(dimethylamino)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol (CID 110108036) is (3R,4R)-4-(dimethylamino)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-4-(dimethylamino)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-4-(dimethylamino)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol is COc1cccc(S(=O)(=O)N2C[C@@H](O)[C@H](N(C)C)C2)c1.
What is the InChIKey of (3R,4R)-4-(dimethylamino)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol?
The InChIKey is BQTGBRPGWXFBDP-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-14(2)12-8-15(9-13(12)16)20(17,18)11-6-4-5-10(7-11)19-3/h4-7,12-13,16H,8-9H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of (3R,4R)-4-(dimethylamino)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol?
(3R,4R)-4-(dimethylamino)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol has a molecular weight of 300.38 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(dimethylamino)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol is sourced from PubChem (CID 110108036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).