(3S,4S)-1-(3-methoxy-2-methylpropyl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H18F3NO5S — CID 122103546

IUPAC(3S,4S)-1-(3-methoxy-2-methylpropyl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOCC(C)CS(=O)(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C11H18F3NO5S/c1-7(5-20-2)6-21(18,19)15-3-8(10(16)17)9(4-15)11(12,13)14/h7-9H,3-6H2,1-2H3,(H,16,17)/t7?,8-,9-/m1/s1
InChIKeyUCYJIVZAMIRPHC-CFCGPWAMSA-N
MW333.33 g/mol
LogP0.79
Rot. Bonds6

About (3S,4S)-1-(3-methoxy-2-methylpropyl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(3-methoxy-2-methylpropyl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122103546) has the molecular formula C11H18F3NO5S and a molecular weight of 333.33 g/mol. Its IUPAC name is (3S,4S)-1-(3-methoxy-2-methylpropyl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3-methoxy-2-methylpropyl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122103546
Molecular FormulaC11H18F3NO5S
Molecular Weight333.33 g/mol
Exact Mass333.09
IUPAC Name(3S,4S)-1-(3-methoxy-2-methylpropyl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOCC(C)CS(=O)(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C11H18F3NO5S/c1-7(5-20-2)6-21(18,19)15-3-8(10(16)17)9(4-15)11(12,13)14/h7-9H,3-6H2,1-2H3,(H,16,17)/t7?,8-,9-/m1/s1
InChIKeyUCYJIVZAMIRPHC-CFCGPWAMSA-N
XLogP0.79
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-1-(3-methoxy-2-methylpropyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104935
(3S,4S)-1-[(2,6-difluorophenyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122103580
1-(3-methoxy-2-methylpropyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122068683
(3S,4S)-1-(2,3-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951614
(3S,4S)-1-(2-methylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951080
(3S,4S)-1-(2-methoxybutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951407
(3S,4S)-1-butyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953886
(3S,4S)-1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103676
(3S,4S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120953724
(3S,4S)-1-[2-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954657
(3S,4S)-4-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride
CID 120961700
(3S,4S)-1-[(2-methoxy-3-methylpentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122016067

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-methoxy-2-methylpropyl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3-methoxy-2-methylpropyl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122103546) is (3S,4S)-1-(3-methoxy-2-methylpropyl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3-methoxy-2-methylpropyl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3-methoxy-2-methylpropyl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COCC(C)CS(=O)(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-(3-methoxy-2-methylpropyl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UCYJIVZAMIRPHC-CFCGPWAMSA-N. The full InChI is InChI=1S/C11H18F3NO5S/c1-7(5-20-2)6-21(18,19)15-3-8(10(16)17)9(4-15)11(12,13)14/h7-9H,3-6H2,1-2H3,(H,16,17)/t7?,8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(3-methoxy-2-methylpropyl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(3-methoxy-2-methylpropyl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 333.33 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-methoxy-2-methylpropyl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122103546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).