1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H12F3N3O4 — CID 136958913

IUPAC1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1c(N2CCC(C(=O)O)(C(F)(F)F)C2)nc[nH]c1=O
InChIInChI=1S/C11H12F3N3O4/c1-21-6-7(15-5-16-8(6)18)17-3-2-10(4-17,9(19)20)11(12,13)14/h5H,2-4H2,1H3,(H,19,20)(H,15,16,18)
InChIKeyDHXXRCZGTLBVCK-UHFFFAOYSA-N
MW307.23 g/mol
LogP0.62
Rot. Bonds3

About 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 136958913) has the molecular formula C11H12F3N3O4 and a molecular weight of 307.23 g/mol. Its IUPAC name is 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID136958913
Molecular FormulaC11H12F3N3O4
Molecular Weight307.23 g/mol
Exact Mass307.08
IUPAC Name1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1c(N2CCC(C(=O)O)(C(F)(F)F)C2)nc[nH]c1=O
InChIInChI=1S/C11H12F3N3O4/c1-21-6-7(15-5-16-8(6)18)17-3-2-10(4-17,9(19)20)11(12,13)14/h5H,2-4H2,1H3,(H,19,20)(H,15,16,18)
InChIKeyDHXXRCZGTLBVCK-UHFFFAOYSA-N
XLogP0.62
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 136958913) is 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COc1c(N2CCC(C(=O)O)(C(F)(F)F)C2)nc[nH]c1=O.
What is the InChIKey of 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DHXXRCZGTLBVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O4/c1-21-6-7(15-5-16-8(6)18)17-3-2-10(4-17,9(19)20)11(12,13)14/h5H,2-4H2,1H3,(H,19,20)(H,15,16,18).
What are the key properties of 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 307.23 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136958913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).