1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H14F3N3O3 — CID 136958914

IUPAC1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1nc(N2CCC(C(=O)O)(C(F)(F)F)C2)cc(=O)[nH]1
InChIInChI=1S/C12H14F3N3O3/c1-2-7-16-8(5-9(19)17-7)18-4-3-11(6-18,10(20)21)12(13,14)15/h5H,2-4,6H2,1H3,(H,20,21)(H,16,17,19)
InChIKeyCCTHGVATSASASQ-UHFFFAOYSA-N
MW305.26 g/mol
LogP1.18
Rot. Bonds3

About 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 136958914) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID136958914
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1nc(N2CCC(C(=O)O)(C(F)(F)F)C2)cc(=O)[nH]1
InChIInChI=1S/C12H14F3N3O3/c1-2-7-16-8(5-9(19)17-7)18-4-3-11(6-18,10(20)21)12(13,14)15/h5H,2-4,6H2,1H3,(H,20,21)(H,16,17,19)
InChIKeyCCTHGVATSASASQ-UHFFFAOYSA-N
XLogP1.18
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 136958912
1-(6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 137015817
3-(6-oxo-4-pyrrolidin-1-yl-1H-pyrimidin-2-yl)propanoic acid
CID 136345077
(3S,4S)-4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136689835
1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 136792252
1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 136792253
1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 136792255
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 136792257
(3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 136954403
(3S,4S)-4-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136954404
(3S,4S)-1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 136954405
1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136958829

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 136958914) is 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCc1nc(N2CCC(C(=O)O)(C(F)(F)F)C2)cc(=O)[nH]1.
What is the InChIKey of 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CCTHGVATSASASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-2-7-16-8(5-9(19)17-7)18-4-3-11(6-18,10(20)21)12(13,14)15/h5H,2-4,6H2,1H3,(H,20,21)(H,16,17,19).
What are the key properties of 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 305.26 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136958914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).