(3S,4S)-1-(2-tert-butylsulfinylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H21F3N2O4S — CID 122002596

IUPAC(3S,4S)-1-(2-tert-butylsulfinylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)S(=O)CCNC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C13H21F3N2O4S/c1-12(2,3)23(22)5-4-17-11(21)18-6-8(10(19)20)9(7-18)13(14,15)16/h8-9H,4-7H2,1-3H3,(H,17,21)(H,19,20)/t8-,9-,23?/m1/s1
InChIKeyAIGUTXFHGMFQOJ-BIJWWHILSA-N
MW358.38 g/mol
LogP1.44
Rot. Bonds4

About (3S,4S)-1-(2-tert-butylsulfinylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-tert-butylsulfinylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122002596) has the molecular formula C13H21F3N2O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is (3S,4S)-1-(2-tert-butylsulfinylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-tert-butylsulfinylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122002596
Molecular FormulaC13H21F3N2O4S
Molecular Weight358.38 g/mol
Exact Mass358.12
IUPAC Name(3S,4S)-1-(2-tert-butylsulfinylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)S(=O)CCNC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C13H21F3N2O4S/c1-12(2,3)23(22)5-4-17-11(21)18-6-8(10(19)20)9(7-18)13(14,15)16/h8-9H,4-7H2,1-3H3,(H,17,21)(H,19,20)/t8-,9-,23?/m1/s1
InChIKeyAIGUTXFHGMFQOJ-BIJWWHILSA-N
XLogP1.44
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-(2-benzylsulfinylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002692
(3S,4S)-1-[2-(2-methylpentanoylamino)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122015300
(3S,4S)-1-(4-cyclopentylbutylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004387
(3S,4S)-1-[(2-methoxy-2-methylbutyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122016306
(3S,4S)-1-[(1-ethylcyclopentyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122006668
N-(2-tert-butylsulfinylethyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 111432818
(3S,4S)-1-[(3-methylcyclobutyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004888
(3S,4S)-1-[3-(4-propan-2-ylphenyl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002631
(3S,4S)-1-(2,2-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951156
N-[2-[(S)-tert-butylsulfinyl]ethyl]morpholine-4-carboxamide
CID 96502385
(3S,4S)-1-[(4-carboxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122019898
(3S,4S)-1-[2-(4-bromopyrazol-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122014093

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-tert-butylsulfinylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-tert-butylsulfinylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122002596) is (3S,4S)-1-(2-tert-butylsulfinylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-tert-butylsulfinylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-tert-butylsulfinylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)(C)S(=O)CCNC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-(2-tert-butylsulfinylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is AIGUTXFHGMFQOJ-BIJWWHILSA-N. The full InChI is InChI=1S/C13H21F3N2O4S/c1-12(2,3)23(22)5-4-17-11(21)18-6-8(10(19)20)9(7-18)13(14,15)16/h8-9H,4-7H2,1-3H3,(H,17,21)(H,19,20)/t8-,9-,23?/m1/s1.
What are the key properties of (3S,4S)-1-(2-tert-butylsulfinylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-tert-butylsulfinylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 358.38 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-tert-butylsulfinylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122002596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).