(3S,4S)-1-butylsulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid

C12H21NO4S — CID 72900514

IUPAC(3S,4S)-1-butylsulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESCCCCS(=O)(=O)N1C[C@@H](C(=O)O)[C@H](C2CC2)C1
InChIInChI=1S/C12H21NO4S/c1-2-3-6-18(16,17)13-7-10(9-4-5-9)11(8-13)12(14)15/h9-11H,2-8H2,1H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyFBAFGDRQHQCWCB-WDEREUQCSA-N
MW275.37 g/mol
LogP1.16
Rot. Bonds6

About (3S,4S)-1-butylsulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid

(3S,4S)-1-butylsulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid (PubChem CID 72900514) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is (3S,4S)-1-butylsulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-butylsulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid
PubChem CID72900514
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name(3S,4S)-1-butylsulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESCCCCS(=O)(=O)N1C[C@@H](C(=O)O)[C@H](C2CC2)C1
InChIInChI=1S/C12H21NO4S/c1-2-3-6-18(16,17)13-7-10(9-4-5-9)11(8-13)12(14)15/h9-11H,2-8H2,1H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyFBAFGDRQHQCWCB-WDEREUQCSA-N
XLogP1.16
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-butylsulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-butylsulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid (CID 72900514) is (3S,4S)-1-butylsulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-butylsulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-butylsulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid is CCCCS(=O)(=O)N1C[C@@H](C(=O)O)[C@H](C2CC2)C1.
What is the InChIKey of (3S,4S)-1-butylsulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid?
The InChIKey is FBAFGDRQHQCWCB-WDEREUQCSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-2-3-6-18(16,17)13-7-10(9-4-5-9)11(8-13)12(14)15/h9-11H,2-8H2,1H3,(H,14,15)/t10-,11+/m0/s1.
What are the key properties of (3S,4S)-1-butylsulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-butylsulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid has a molecular weight of 275.37 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-butylsulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72900514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).