(3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H13F3N2O4S — CID 120951851

IUPAC(3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESNC(=O)CSCC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C10H13F3N2O4S/c11-10(12,13)6-2-15(1-5(6)9(18)19)8(17)4-20-3-7(14)16/h5-6H,1-4H2,(H2,14,16)(H,18,19)/t5-,6-/m1/s1
InChIKeyOJQIVULHAHBCAB-PHDIDXHHSA-N
MW314.29 g/mol
LogP-0.07
Rot. Bonds5

About (3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951851) has the molecular formula C10H13F3N2O4S and a molecular weight of 314.29 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951851
Molecular FormulaC10H13F3N2O4S
Molecular Weight314.29 g/mol
Exact Mass314.05
IUPAC Name(3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESNC(=O)CSCC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C10H13F3N2O4S/c11-10(12,13)6-2-15(1-5(6)9(18)19)8(17)4-20-3-7(14)16/h5-6H,1-4H2,(H2,14,16)(H,18,19)/t5-,6-/m1/s1
InChIKeyOJQIVULHAHBCAB-PHDIDXHHSA-N
XLogP-0.07
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950431
(3S,4S)-1-(4-methylsulfanylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951844
(3S,4S)-1-(2-cyclohexylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950466
(3S,4S)-1-(3-cyclohexylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950638
(3S,4S)-1-[2-(methylsulfamoyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950384
(3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 120951000
(3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950216
(3S,4S)-1-(2-methylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951080
(3S,4S)-1-(2,2-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951156
(3S,4S)-1-[3-(cyclopropylmethoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950395
(3S,4S)-1-(4-ethoxybutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951065
(3S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950674

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951851) is (3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is NC(=O)CSCC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OJQIVULHAHBCAB-PHDIDXHHSA-N. The full InChI is InChI=1S/C10H13F3N2O4S/c11-10(12,13)6-2-15(1-5(6)9(18)19)8(17)4-20-3-7(14)16/h5-6H,1-4H2,(H2,14,16)(H,18,19)/t5-,6-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 314.29 g/mol, XLogP of -0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).