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

C11H15F3N2O4 — CID 120950275

IUPAC(3S,4S)-1-[2-[acetyl(methyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(=O)N(C)CC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C11H15F3N2O4/c1-6(17)15(2)5-9(18)16-3-7(10(19)20)8(4-16)11(12,13)14/h7-8H,3-5H2,1-2H3,(H,19,20)/t7-,8-/m1/s1
InChIKeyFCYIFBBBIOGKNL-HTQZYQBOSA-N
MW296.25 g/mol
LogP0.19
Rot. Bonds3

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

(3S,4S)-1-[2-[acetyl(methyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950275) has the molecular formula C11H15F3N2O4 and a molecular weight of 296.25 g/mol. Its IUPAC name is (3S,4S)-1-[2-[acetyl(methyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-[acetyl(methyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950275
Molecular FormulaC11H15F3N2O4
Molecular Weight296.25 g/mol
Exact Mass296.10
IUPAC Name(3S,4S)-1-[2-[acetyl(methyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(=O)N(C)CC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C11H15F3N2O4/c1-6(17)15(2)5-9(18)16-3-7(10(19)20)8(4-16)11(12,13)14/h7-8H,3-5H2,1-2H3,(H,19,20)/t7-,8-/m1/s1
InChIKeyFCYIFBBBIOGKNL-HTQZYQBOSA-N
XLogP0.19
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-[acetyl(methyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-[acetyl(methyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950275) is (3S,4S)-1-[2-[acetyl(methyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-[acetyl(methyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-[acetyl(methyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(=O)N(C)CC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[2-[acetyl(methyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FCYIFBBBIOGKNL-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H15F3N2O4/c1-6(17)15(2)5-9(18)16-3-7(10(19)20)8(4-16)11(12,13)14/h7-8H,3-5H2,1-2H3,(H,19,20)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-[2-[acetyl(methyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-[acetyl(methyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 296.25 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-[acetyl(methyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).