3-(methoxymethyl)-1-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrrolidine-3-carboxylic acid

C14H16F3N3O4 — CID 146105847

IUPAC3-(methoxymethyl)-1-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOCC1(C(=O)O)CCN(C(=O)Nc2cncc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H16F3N3O4/c1-24-8-13(11(21)22)2-3-20(7-13)12(23)19-10-4-9(5-18-6-10)14(15,16)17/h4-6H,2-3,7-8H2,1H3,(H,19,23)(H,21,22)
InChIKeyRPQADCKKUGGHFX-UHFFFAOYSA-N
MW347.29 g/mol
LogP2.06
Rot. Bonds4

About 3-(methoxymethyl)-1-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrrolidine-3-carboxylic acid

3-(methoxymethyl)-1-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 146105847) has the molecular formula C14H16F3N3O4 and a molecular weight of 347.29 g/mol. Its IUPAC name is 3-(methoxymethyl)-1-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(methoxymethyl)-1-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID146105847
Molecular FormulaC14H16F3N3O4
Molecular Weight347.29 g/mol
Exact Mass347.11
IUPAC Name3-(methoxymethyl)-1-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOCC1(C(=O)O)CCN(C(=O)Nc2cncc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H16F3N3O4/c1-24-8-13(11(21)22)2-3-20(7-13)12(23)19-10-4-9(5-18-6-10)14(15,16)17/h4-6H,2-3,7-8H2,1H3,(H,19,23)(H,21,22)
InChIKeyRPQADCKKUGGHFX-UHFFFAOYSA-N
XLogP2.06
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]carbamoyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
CID 167784871
1-(pyrimidin-5-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 107589209
4-propyl-1-(pyrimidin-5-ylcarbamoyl)piperidine-4-carboxylic acid
CID 107589365
3-ethyl-1-[(3-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145789
5-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]pyridine-3-carboxylic acid
CID 63978450
5-[(4,4-dimethylazepane-1-carbonyl)amino]pyridine-3-carboxylic acid
CID 65282409
3-(methoxymethyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxylic acid
CID 172548571
1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
CID 122109200
1-[(3-chlorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63145655
5-[(2,2-dimethylmorpholine-4-carbonyl)amino]pyridine-3-carboxylic acid
CID 63157892
3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 45217063
ethyl 4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3784054

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-1-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-(methoxymethyl)-1-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 146105847) is 3-(methoxymethyl)-1-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-(methoxymethyl)-1-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-(methoxymethyl)-1-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrrolidine-3-carboxylic acid is COCC1(C(=O)O)CCN(C(=O)Nc2cncc(C(F)(F)F)c2)C1.
What is the InChIKey of 3-(methoxymethyl)-1-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RPQADCKKUGGHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O4/c1-24-8-13(11(21)22)2-3-20(7-13)12(23)19-10-4-9(5-18-6-10)14(15,16)17/h4-6H,2-3,7-8H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 3-(methoxymethyl)-1-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrrolidine-3-carboxylic acid?
3-(methoxymethyl)-1-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 347.29 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-1-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 146105847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).