(3R,4S)-3-(dimethylsulfamoylamino)-1-(2-methylbut-2-enyl)-4-propan-2-ylpyrrolidine

C14H29N3O2S — CID 91940562

IUPAC(3R,4S)-3-(dimethylsulfamoylamino)-1-(2-methylbut-2-enyl)-4-propan-2-ylpyrrolidine
SMILESCC=C(C)CN1C[C@H](NS(=O)(=O)N(C)C)[C@@H](C(C)C)C1
InChIInChI=1S/C14H29N3O2S/c1-7-12(4)8-17-9-13(11(2)3)14(10-17)15-20(18,19)16(5)6/h7,11,13-15H,8-10H2,1-6H3/t13-,14+/m1/s1
InChIKeyXSBGSFLJLJALKZ-KGLIPLIRSA-N
MW303.47 g/mol
LogP1.30
Rot. Bonds6

About (3R,4S)-3-(dimethylsulfamoylamino)-1-(2-methylbut-2-enyl)-4-propan-2-ylpyrrolidine

(3R,4S)-3-(dimethylsulfamoylamino)-1-(2-methylbut-2-enyl)-4-propan-2-ylpyrrolidine (PubChem CID 91940562) has the molecular formula C14H29N3O2S and a molecular weight of 303.47 g/mol. Its IUPAC name is (3R,4S)-3-(dimethylsulfamoylamino)-1-(2-methylbut-2-enyl)-4-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name(3R,4S)-3-(dimethylsulfamoylamino)-1-(2-methylbut-2-enyl)-4-propan-2-ylpyrrolidine
PubChem CID91940562
Molecular FormulaC14H29N3O2S
Molecular Weight303.47 g/mol
Exact Mass303.20
IUPAC Name(3R,4S)-3-(dimethylsulfamoylamino)-1-(2-methylbut-2-enyl)-4-propan-2-ylpyrrolidine
SMILESCC=C(C)CN1C[C@H](NS(=O)(=O)N(C)C)[C@@H](C(C)C)C1
InChIInChI=1S/C14H29N3O2S/c1-7-12(4)8-17-9-13(11(2)3)14(10-17)15-20(18,19)16(5)6/h7,11,13-15H,8-10H2,1-6H3/t13-,14+/m1/s1
InChIKeyXSBGSFLJLJALKZ-KGLIPLIRSA-N
XLogP1.30
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(dimethylsulfamoylamino)-1-(2-methylbut-2-enyl)-4-propan-2-ylpyrrolidine?
The IUPAC name of (3R,4S)-3-(dimethylsulfamoylamino)-1-(2-methylbut-2-enyl)-4-propan-2-ylpyrrolidine (CID 91940562) is (3R,4S)-3-(dimethylsulfamoylamino)-1-(2-methylbut-2-enyl)-4-propan-2-ylpyrrolidine.
What is the SMILES notation for (3R,4S)-3-(dimethylsulfamoylamino)-1-(2-methylbut-2-enyl)-4-propan-2-ylpyrrolidine?
The canonical SMILES for (3R,4S)-3-(dimethylsulfamoylamino)-1-(2-methylbut-2-enyl)-4-propan-2-ylpyrrolidine is CC=C(C)CN1C[C@H](NS(=O)(=O)N(C)C)[C@@H](C(C)C)C1.
What is the InChIKey of (3R,4S)-3-(dimethylsulfamoylamino)-1-(2-methylbut-2-enyl)-4-propan-2-ylpyrrolidine?
The InChIKey is XSBGSFLJLJALKZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H29N3O2S/c1-7-12(4)8-17-9-13(11(2)3)14(10-17)15-20(18,19)16(5)6/h7,11,13-15H,8-10H2,1-6H3/t13-,14+/m1/s1.
What are the key properties of (3R,4S)-3-(dimethylsulfamoylamino)-1-(2-methylbut-2-enyl)-4-propan-2-ylpyrrolidine?
(3R,4S)-3-(dimethylsulfamoylamino)-1-(2-methylbut-2-enyl)-4-propan-2-ylpyrrolidine has a molecular weight of 303.47 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(dimethylsulfamoylamino)-1-(2-methylbut-2-enyl)-4-propan-2-ylpyrrolidine is sourced from PubChem (CID 91940562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).