1-(cyclopropylmethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H14F3NO4S — CID 64988079

IUPAC1-(cyclopropylmethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(S(=O)(=O)CC2CC2)C1
InChIInChI=1S/C10H14F3NO4S/c11-10(12,13)9(8(15)16)3-4-14(6-9)19(17,18)5-7-1-2-7/h7H,1-6H2,(H,15,16)
InChIKeyQAJXMPNLCBJUIL-UHFFFAOYSA-N
MW301.29 g/mol
LogP1.07
Rot. Bonds4

About 1-(cyclopropylmethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(cyclopropylmethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 64988079) has the molecular formula C10H14F3NO4S and a molecular weight of 301.29 g/mol. Its IUPAC name is 1-(cyclopropylmethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(cyclopropylmethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID64988079
Molecular FormulaC10H14F3NO4S
Molecular Weight301.29 g/mol
Exact Mass301.06
IUPAC Name1-(cyclopropylmethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(S(=O)(=O)CC2CC2)C1
InChIInChI=1S/C10H14F3NO4S/c11-10(12,13)9(8(15)16)3-4-14(6-9)19(17,18)5-7-1-2-7/h7H,1-6H2,(H,15,16)
InChIKeyQAJXMPNLCBJUIL-UHFFFAOYSA-N
XLogP1.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 51.07
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-(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
3-Methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63145757
1-(Difluoromethylsulfonyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63149661
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

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(cyclopropylmethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 64988079) is 1-(cyclopropylmethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(cyclopropylmethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(cyclopropylmethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(S(=O)(=O)CC2CC2)C1.
What is the InChIKey of 1-(cyclopropylmethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QAJXMPNLCBJUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO4S/c11-10(12,13)9(8(15)16)3-4-14(6-9)19(17,18)5-7-1-2-7/h7H,1-6H2,(H,15,16).
What are the key properties of 1-(cyclopropylmethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(cyclopropylmethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 301.29 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 64988079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).