tert-butyl 2-(3-ethylpyrrolidin-1-yl)sulfonylpropanoate

C13H25NO4S — CID 167747379

IUPACtert-butyl 2-(3-ethylpyrrolidin-1-yl)sulfonylpropanoate
SMILESCCC1CCN(S(=O)(=O)C(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H25NO4S/c1-6-11-7-8-14(9-11)19(16,17)10(2)12(15)18-13(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyYLYJPGUSIYJYCD-UHFFFAOYSA-N
MW291.41 g/mol
LogP1.78
Rot. Bonds4

About tert-butyl 2-(3-ethylpyrrolidin-1-yl)sulfonylpropanoate

tert-butyl 2-(3-ethylpyrrolidin-1-yl)sulfonylpropanoate (PubChem CID 167747379) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is tert-butyl 2-(3-ethylpyrrolidin-1-yl)sulfonylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-(3-ethylpyrrolidin-1-yl)sulfonylpropanoate
PubChem CID167747379
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Nametert-butyl 2-(3-ethylpyrrolidin-1-yl)sulfonylpropanoate
SMILESCCC1CCN(S(=O)(=O)C(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H25NO4S/c1-6-11-7-8-14(9-11)19(16,17)10(2)12(15)18-13(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyYLYJPGUSIYJYCD-UHFFFAOYSA-N
XLogP1.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(3-ethylpyrrolidin-1-yl)sulfonylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 2-(3-ethylpyrrolidin-1-yl)propanoate
CID 115688615
methyl 2-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylpropanoate
CID 103976029
3-ethyl-1-propan-2-ylsulfonylpiperidine
CID 59266027
methyl 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanoate
CID 79031111
2-(4-amino-3-ethylpiperidin-1-yl)sulfonylpropanoic acid
CID 81457674
tert-butyl 2-(1-aminopiperidin-4-yl)pentanoate
CID 174484144
(1-propan-2-ylsulfonylpyrrolidin-3-yl)methanamine
CID 62064103
tert-butyl N-[(1-ethylsulfonylpiperidin-4-yl)methyl]carbamate
CID 53256443
methyl 2-(3-aminopiperidin-1-yl)sulfonylpropanoate
CID 61459472
tert-butyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate
CID 112692616
tert-butyl 2-[(4-ethylcyclohexyl)methylamino]propanoate
CID 66338686
tert-butyl 3-(4-ethylcyclohexyl)-2-methyl-3-oxopropanoate
CID 66339441

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-ethylpyrrolidin-1-yl)sulfonylpropanoate?
The IUPAC name of tert-butyl 2-(3-ethylpyrrolidin-1-yl)sulfonylpropanoate (CID 167747379) is tert-butyl 2-(3-ethylpyrrolidin-1-yl)sulfonylpropanoate.
What is the SMILES notation for tert-butyl 2-(3-ethylpyrrolidin-1-yl)sulfonylpropanoate?
The canonical SMILES for tert-butyl 2-(3-ethylpyrrolidin-1-yl)sulfonylpropanoate is CCC1CCN(S(=O)(=O)C(C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-(3-ethylpyrrolidin-1-yl)sulfonylpropanoate?
The InChIKey is YLYJPGUSIYJYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-6-11-7-8-14(9-11)19(16,17)10(2)12(15)18-13(3,4)5/h10-11H,6-9H2,1-5H3.
What are the key properties of tert-butyl 2-(3-ethylpyrrolidin-1-yl)sulfonylpropanoate?
tert-butyl 2-(3-ethylpyrrolidin-1-yl)sulfonylpropanoate has a molecular weight of 291.41 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-ethylpyrrolidin-1-yl)sulfonylpropanoate is sourced from PubChem (CID 167747379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).