(3S,4S)-4-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid

C10H16F3NO4S — CID 114085534

IUPAC(3S,4S)-4-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(S(=O)(=O)CCCC(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C10H16F3NO4S/c1-7-5-14(6-8(7)9(15)16)19(17,18)4-2-3-10(11,12)13/h7-8H,2-6H2,1H3,(H,15,16)/t7-,8-/m1/s1
InChIKeyKCAISPMROVASIY-HTQZYQBOSA-N
MW303.30 g/mol
LogP1.31
Rot. Bonds5

About (3S,4S)-4-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid (PubChem CID 114085534) has the molecular formula C10H16F3NO4S and a molecular weight of 303.30 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid
PubChem CID114085534
Molecular FormulaC10H16F3NO4S
Molecular Weight303.30 g/mol
Exact Mass303.08
IUPAC Name(3S,4S)-4-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(S(=O)(=O)CCCC(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C10H16F3NO4S/c1-7-5-14(6-8(7)9(15)16)19(17,18)4-2-3-10(11,12)13/h7-8H,2-6H2,1H3,(H,15,16)/t7-,8-/m1/s1
InChIKeyKCAISPMROVASIY-HTQZYQBOSA-N
XLogP1.31
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine-3,4-dicarboxylic acid
CID 91471055
(3R)-1-(difluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 94917755
1-[2-[2-(2,2,3,3,3-Pentafluoropropoxy)ethylsulfonyl-propylamino]ethyl]pyrrolidine-3-carboxylic acid
CID 141939946
1-Propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226885
1-(2-Methoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227062
1-Trifluoromethanesulfonylpyrrolidine-3-carboxylic acid
CID 63032536
1-Difluoromethanesulfonylpyrrolidine-3-carboxylic acid
CID 63032872
1-(Difluoromethylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63145711
1-Tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708177
1-(2-Methoxy-2-oxoethyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708359
1-Butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708368
1-(2-Methylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708726

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid (CID 114085534) is (3S,4S)-4-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid is C[C@@H]1CN(S(=O)(=O)CCCC(F)(F)F)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KCAISPMROVASIY-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H16F3NO4S/c1-7-5-14(6-8(7)9(15)16)19(17,18)4-2-3-10(11,12)13/h7-8H,2-6H2,1H3,(H,15,16)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 303.30 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114085534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).