(3S,4S)-1-cyclopropylsulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

C9H13ClF3NO4S — CID 120961702

IUPAC(3S,4S)-1-cyclopropylsulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CN(S(=O)(=O)C2CC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C9H12F3NO4S.ClH/c10-9(11,12)7-4-13(3-6(7)8(14)15)18(16,17)5-1-2-5;/h5-7H,1-4H2,(H,14,15);1H/t6-,7-;/m1./s1
InChIKeyZXOCVMVKGJNZER-ZJLYAJKPSA-N
MW323.72 g/mol
LogP1.10
Rot. Bonds3

About (3S,4S)-1-cyclopropylsulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

(3S,4S)-1-cyclopropylsulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120961702) has the molecular formula C9H13ClF3NO4S and a molecular weight of 323.72 g/mol. Its IUPAC name is (3S,4S)-1-cyclopropylsulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-cyclopropylsulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID120961702
Molecular FormulaC9H13ClF3NO4S
Molecular Weight323.72 g/mol
Exact Mass323.02
IUPAC Name(3S,4S)-1-cyclopropylsulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CN(S(=O)(=O)C2CC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C9H12F3NO4S.ClH/c10-9(11,12)7-4-13(3-6(7)8(14)15)18(16,17)5-1-2-5;/h5-7H,1-4H2,(H,14,15);1H/t6-,7-;/m1./s1
InChIKeyZXOCVMVKGJNZER-ZJLYAJKPSA-N
XLogP1.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.72
LogP ≤ 51.10
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-Trifluoromethanesulfonylpyrrolidine-3-carboxylic acid
CID 63032536
1-Difluoromethanesulfonylpyrrolidine-3-carboxylic acid
CID 63032872
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-Propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708887
1-(3-Methoxy-3-oxopropyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709617
1-(1-Methoxy-1-oxopropan-2-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709987
1-Ethylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710166
1-(Difluoromethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63721398

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-cyclopropylsulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4S)-1-cyclopropylsulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 120961702) is (3S,4S)-1-cyclopropylsulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4S)-1-cyclopropylsulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4S)-1-cyclopropylsulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CN(S(=O)(=O)C2CC2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-cyclopropylsulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is ZXOCVMVKGJNZER-ZJLYAJKPSA-N. The full InChI is InChI=1S/C9H12F3NO4S.ClH/c10-9(11,12)7-4-13(3-6(7)8(14)15)18(16,17)5-1-2-5;/h5-7H,1-4H2,(H,14,15);1H/t6-,7-;/m1./s1.
What are the key properties of (3S,4S)-1-cyclopropylsulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4S)-1-cyclopropylsulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 323.72 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-cyclopropylsulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 120961702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).