(3S,4S)-4-methyl-1-(oxan-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid

C12H21NO5S — CID 122104081

IUPAC(3S,4S)-4-methyl-1-(oxan-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(S(=O)(=O)CC2CCCCO2)C[C@H]1C(=O)O
InChIInChI=1S/C12H21NO5S/c1-9-6-13(7-11(9)12(14)15)19(16,17)8-10-4-2-3-5-18-10/h9-11H,2-8H2,1H3,(H,14,15)/t9-,10?,11-/m1/s1
InChIKeyWXOLXVRLUGENJG-GLYLRITDSA-N
MW291.37 g/mol
LogP0.54
Rot. Bonds4

About (3S,4S)-4-methyl-1-(oxan-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-(oxan-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid (PubChem CID 122104081) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(oxan-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-(oxan-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid
PubChem CID122104081
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name(3S,4S)-4-methyl-1-(oxan-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(S(=O)(=O)CC2CCCCO2)C[C@H]1C(=O)O
InChIInChI=1S/C12H21NO5S/c1-9-6-13(7-11(9)12(14)15)19(16,17)8-10-4-2-3-5-18-10/h9-11H,2-8H2,1H3,(H,14,15)/t9-,10?,11-/m1/s1
InChIKeyWXOLXVRLUGENJG-GLYLRITDSA-N
XLogP0.54
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(oxan-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-(oxan-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid (CID 122104081) is (3S,4S)-4-methyl-1-(oxan-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-(oxan-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-(oxan-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid is C[C@@H]1CN(S(=O)(=O)CC2CCCCO2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-1-(oxan-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WXOLXVRLUGENJG-GLYLRITDSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-9-6-13(7-11(9)12(14)15)19(16,17)8-10-4-2-3-5-18-10/h9-11H,2-8H2,1H3,(H,14,15)/t9-,10?,11-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-(oxan-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-(oxan-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-(oxan-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122104081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).