(3R,4S)-4-(4-methylphenyl)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid

C16H19F3N2O3 — CID 166254227

IUPAC(3R,4S)-4-(4-methylphenyl)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc([C@H]2CN(C(=O)N(C)CC(F)(F)F)C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C16H19F3N2O3/c1-10-3-5-11(6-4-10)12-7-21(8-13(12)14(22)23)15(24)20(2)9-16(17,18)19/h3-6,12-13H,7-9H2,1-2H3,(H,22,23)/t12-,13+/m1/s1
InChIKeyNXFAWKJIZHZLPB-OLZOCXBDSA-N
MW344.33 g/mol
LogP2.71
Rot. Bonds3

About (3R,4S)-4-(4-methylphenyl)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid

(3R,4S)-4-(4-methylphenyl)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 166254227) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is (3R,4S)-4-(4-methylphenyl)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(4-methylphenyl)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID166254227
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Name(3R,4S)-4-(4-methylphenyl)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc([C@H]2CN(C(=O)N(C)CC(F)(F)F)C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C16H19F3N2O3/c1-10-3-5-11(6-4-10)12-7-21(8-13(12)14(22)23)15(24)20(2)9-16(17,18)19/h3-6,12-13H,7-9H2,1-2H3,(H,22,23)/t12-,13+/m1/s1
InChIKeyNXFAWKJIZHZLPB-OLZOCXBDSA-N
XLogP2.71
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-methylphenyl)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(4-methylphenyl)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 166254227) is (3R,4S)-4-(4-methylphenyl)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(4-methylphenyl)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(4-methylphenyl)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid is Cc1ccc([C@H]2CN(C(=O)N(C)CC(F)(F)F)C[C@@H]2C(=O)O)cc1.
What is the InChIKey of (3R,4S)-4-(4-methylphenyl)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NXFAWKJIZHZLPB-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-10-3-5-11(6-4-10)12-7-21(8-13(12)14(22)23)15(24)20(2)9-16(17,18)19/h3-6,12-13H,7-9H2,1-2H3,(H,22,23)/t12-,13+/m1/s1.
What are the key properties of (3R,4S)-4-(4-methylphenyl)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(4-methylphenyl)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 344.33 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-methylphenyl)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166254227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).