(3S,4S)-1-(cyclobutylmethylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H16F3NO4S — CID 122103581

IUPAC(3S,4S)-1-(cyclobutylmethylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(S(=O)(=O)CC2CCC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H16F3NO4S/c12-11(13,14)9-5-15(4-8(9)10(16)17)20(18,19)6-7-2-1-3-7/h7-9H,1-6H2,(H,16,17)/t8-,9-/m1/s1
InChIKeyFZUSJKDVBVQPOZ-RKDXNWHRSA-N
MW315.31 g/mol
LogP1.31
Rot. Bonds4

About (3S,4S)-1-(cyclobutylmethylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(cyclobutylmethylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122103581) has the molecular formula C11H16F3NO4S and a molecular weight of 315.31 g/mol. Its IUPAC name is (3S,4S)-1-(cyclobutylmethylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(cyclobutylmethylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122103581
Molecular FormulaC11H16F3NO4S
Molecular Weight315.31 g/mol
Exact Mass315.08
IUPAC Name(3S,4S)-1-(cyclobutylmethylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(S(=O)(=O)CC2CCC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H16F3NO4S/c12-11(13,14)9-5-15(4-8(9)10(16)17)20(18,19)6-7-2-1-3-7/h7-9H,1-6H2,(H,16,17)/t8-,9-/m1/s1
InChIKeyFZUSJKDVBVQPOZ-RKDXNWHRSA-N
XLogP1.31
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
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-Propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226885
1-Difluoromethanesulfonylpyrrolidine-3-carboxylic acid
CID 63032872
1-Tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708177
1-Butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708368
1-Propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708887
1-Ethylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710166
1-Cyclohexylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710524
1-(Difluoromethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63721398
1-(3-Methylbutylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63858203
1-(2-Methylpropylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 64479995

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(cyclobutylmethylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(cyclobutylmethylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122103581) is (3S,4S)-1-(cyclobutylmethylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(cyclobutylmethylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(cyclobutylmethylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(S(=O)(=O)CC2CCC2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(cyclobutylmethylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FZUSJKDVBVQPOZ-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H16F3NO4S/c12-11(13,14)9-5-15(4-8(9)10(16)17)20(18,19)6-7-2-1-3-7/h7-9H,1-6H2,(H,16,17)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(cyclobutylmethylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(cyclobutylmethylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 315.31 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(cyclobutylmethylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122103581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).