3-propan-2-yl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine-3-carboxylic acid

C13H25NO5S — CID 106982928

IUPAC3-propan-2-yl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)OCCS(=O)(=O)N1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C13H25NO5S/c1-10(2)13(12(15)16)5-6-14(9-13)20(17,18)8-7-19-11(3)4/h10-11H,5-9H2,1-4H3,(H,15,16)
InChIKeyUJLMTJZAROPBTQ-UHFFFAOYSA-N
MW307.41 g/mol
LogP1.17
Rot. Bonds7

About 3-propan-2-yl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine-3-carboxylic acid

3-propan-2-yl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine-3-carboxylic acid (PubChem CID 106982928) has the molecular formula C13H25NO5S and a molecular weight of 307.41 g/mol. Its IUPAC name is 3-propan-2-yl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-propan-2-yl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine-3-carboxylic acid
PubChem CID106982928
Molecular FormulaC13H25NO5S
Molecular Weight307.41 g/mol
Exact Mass307.15
IUPAC Name3-propan-2-yl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)OCCS(=O)(=O)N1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C13H25NO5S/c1-10(2)13(12(15)16)5-6-14(9-13)20(17,18)8-7-19-11(3)4/h10-11H,5-9H2,1-4H3,(H,15,16)
InChIKeyUJLMTJZAROPBTQ-UHFFFAOYSA-N
XLogP1.17
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-propan-2-yl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine-3-carboxylic acid (CID 106982928) is 3-propan-2-yl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-propan-2-yl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-propan-2-yl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine-3-carboxylic acid is CC(C)OCCS(=O)(=O)N1CCC(C(=O)O)(C(C)C)C1.
What is the InChIKey of 3-propan-2-yl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UJLMTJZAROPBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5S/c1-10(2)13(12(15)16)5-6-14(9-13)20(17,18)8-7-19-11(3)4/h10-11H,5-9H2,1-4H3,(H,15,16).
What are the key properties of 3-propan-2-yl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine-3-carboxylic acid?
3-propan-2-yl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 307.41 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106982928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).