1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H15F3N2O4S — CID 63709781

IUPAC1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESNC(=O)CSCCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H15F3N2O4S/c12-11(13,14)10(9(19)20)2-3-16(6-10)8(18)1-4-21-5-7(15)17/h1-6H2,(H2,15,17)(H,19,20)
InChIKeyGOVAMPCYEQFQEP-UHFFFAOYSA-N
MW328.31 g/mol
LogP0.46
Rot. Bonds6

About 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709781) has the molecular formula C11H15F3N2O4S and a molecular weight of 328.31 g/mol. Its IUPAC name is 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709781
Molecular FormulaC11H15F3N2O4S
Molecular Weight328.31 g/mol
Exact Mass328.07
IUPAC Name1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESNC(=O)CSCCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H15F3N2O4S/c12-11(13,14)10(9(19)20)2-3-16(6-10)8(18)1-4-21-5-7(15)17/h1-6H2,(H2,15,17)(H,19,20)
InChIKeyGOVAMPCYEQFQEP-UHFFFAOYSA-N
XLogP0.46
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.31
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-Methylsulfanylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708345
1-(2-Propan-2-ylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708527
1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708880
1-(2-Tert-butylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709234
1-(2-Butylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709776
1-[2-(Cyanomethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710331
1-[2-(2-Methoxyethylsulfanyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710498
1-(3-Methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710680
1-(2-Methylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710853
1-(3-Methylsulfanylpropylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63958351
1-(2-Methylsulfanylethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63960355
1-(Thiolane-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 64166664

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709781) is 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is NC(=O)CSCCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GOVAMPCYEQFQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O4S/c12-11(13,14)10(9(19)20)2-3-16(6-10)8(18)1-4-21-5-7(15)17/h1-6H2,(H2,15,17)(H,19,20).
What are the key properties of 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 328.31 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).