1-(5-fluoropyrimidin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

C14H18FN3O2 — CID 104605966

IUPAC1-(5-fluoropyrimidin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESO=C(O)C1CCC2CCCCC2N1c1ncc(F)cn1
InChIInChI=1S/C14H18FN3O2/c15-10-7-16-14(17-8-10)18-11-4-2-1-3-9(11)5-6-12(18)13(19)20/h7-9,11-12H,1-6H2,(H,19,20)
InChIKeyZHZPBUQBKQTRHM-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.23
Rot. Bonds2

About 1-(5-fluoropyrimidin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

1-(5-fluoropyrimidin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (PubChem CID 104605966) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is 1-(5-fluoropyrimidin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-fluoropyrimidin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
PubChem CID104605966
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC Name1-(5-fluoropyrimidin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESO=C(O)C1CCC2CCCCC2N1c1ncc(F)cn1
InChIInChI=1S/C14H18FN3O2/c15-10-7-16-14(17-8-10)18-11-4-2-1-3-9(11)5-6-12(18)13(19)20/h7-9,11-12H,1-6H2,(H,19,20)
InChIKeyZHZPBUQBKQTRHM-UHFFFAOYSA-N
XLogP2.23
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(5-fluoropyrimidin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid with MolForge

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Related Compounds

(2R)-3-cyclobutyl-2-[3-[[4-[ethyl-(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 148501318
1-(5-Fluoropyrimidin-2-yl)piperidine-2-carboxylic acid
CID 60137811
(2R)-1-(5-fluoropyrimidin-2-yl)piperidine-2-carboxylic acid
CID 95731993
(2S)-1-(5-fluoropyrimidin-2-yl)piperidine-2-carboxylic acid
CID 95731994
1-(5-Fluoropyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 104605837
2-[1-(5-Fluoropyrimidin-2-yl)piperidin-2-yl]acetic acid
CID 104605875
1-[(5-Fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid
CID 104605880
1-[(5-Fluoropyrimidin-2-yl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 104605881
1-[(5-Fluoropyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 104605882
3-[1-(5-Fluoropyrimidin-2-yl)piperidin-3-yl]propanoic acid
CID 104605891
3-[1-(5-Fluoropyrimidin-2-yl)piperidin-4-yl]propanoic acid
CID 104605898
2-[1-(5-Fluoropyrimidin-2-yl)piperidin-3-yl]acetic acid
CID 104605902

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoropyrimidin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-(5-fluoropyrimidin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (CID 104605966) is 1-(5-fluoropyrimidin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-(5-fluoropyrimidin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-(5-fluoropyrimidin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is O=C(O)C1CCC2CCCCC2N1c1ncc(F)cn1.
What is the InChIKey of 1-(5-fluoropyrimidin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The InChIKey is ZHZPBUQBKQTRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c15-10-7-16-14(17-8-10)18-11-4-2-1-3-9(11)5-6-12(18)13(19)20/h7-9,11-12H,1-6H2,(H,19,20).
What are the key properties of 1-(5-fluoropyrimidin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
1-(5-fluoropyrimidin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid has a molecular weight of 279.31 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoropyrimidin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 104605966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).