(3R,5S)-5-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidine-3-sulfonic acid

C12H25N3O4S — CID 140895557

IUPAC(3R,5S)-5-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidine-3-sulfonic acid
SMILESCN(C)CC(C)(C)CNC(=O)[C@@H]1C[C@@H](S(=O)(=O)O)CN1
InChIInChI=1S/C12H25N3O4S/c1-12(2,8-15(3)4)7-14-11(16)10-5-9(6-13-10)20(17,18)19/h9-10,13H,5-8H2,1-4H3,(H,14,16)(H,17,18,19)/t9-,10+/m1/s1
InChIKeySXFVHICHWAKCNN-ZJUUUORDSA-N
MW307.42 g/mol
LogP-0.69
Rot. Bonds6

About (3R,5S)-5-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidine-3-sulfonic acid

(3R,5S)-5-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidine-3-sulfonic acid (PubChem CID 140895557) has the molecular formula C12H25N3O4S and a molecular weight of 307.42 g/mol. Its IUPAC name is (3R,5S)-5-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name(3R,5S)-5-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidine-3-sulfonic acid
PubChem CID140895557
Molecular FormulaC12H25N3O4S
Molecular Weight307.42 g/mol
Exact Mass307.16
IUPAC Name(3R,5S)-5-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidine-3-sulfonic acid
SMILESCN(C)CC(C)(C)CNC(=O)[C@@H]1C[C@@H](S(=O)(=O)O)CN1
InChIInChI=1S/C12H25N3O4S/c1-12(2,8-15(3)4)7-14-11(16)10-5-9(6-13-10)20(17,18)19/h9-10,13H,5-8H2,1-4H3,(H,14,16)(H,17,18,19)/t9-,10+/m1/s1
InChIKeySXFVHICHWAKCNN-ZJUUUORDSA-N
XLogP-0.69
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (3R,5S)-5-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidine-3-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidine-3-sulfonic acid?
The IUPAC name of (3R,5S)-5-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidine-3-sulfonic acid (CID 140895557) is (3R,5S)-5-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidine-3-sulfonic acid.
What is the SMILES notation for (3R,5S)-5-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidine-3-sulfonic acid?
The canonical SMILES for (3R,5S)-5-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidine-3-sulfonic acid is CN(C)CC(C)(C)CNC(=O)[C@@H]1C[C@@H](S(=O)(=O)O)CN1.
What is the InChIKey of (3R,5S)-5-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidine-3-sulfonic acid?
The InChIKey is SXFVHICHWAKCNN-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H25N3O4S/c1-12(2,8-15(3)4)7-14-11(16)10-5-9(6-13-10)20(17,18)19/h9-10,13H,5-8H2,1-4H3,(H,14,16)(H,17,18,19)/t9-,10+/m1/s1.
What are the key properties of (3R,5S)-5-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidine-3-sulfonic acid?
(3R,5S)-5-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidine-3-sulfonic acid has a molecular weight of 307.42 g/mol, XLogP of -0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidine-3-sulfonic acid is sourced from PubChem (CID 140895557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).