3-ethyl-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid

C12H16FN3O2 — CID 113432068

IUPAC3-ethyl-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(c2ncc(F)cn2)C1
InChIInChI=1S/C12H16FN3O2/c1-2-12(10(17)18)4-3-5-16(8-12)11-14-6-9(13)7-15-11/h6-7H,2-5,8H2,1H3,(H,17,18)
InChIKeyRPKARAJRSOSZOP-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.70
Rot. Bonds3

About 3-ethyl-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid

3-ethyl-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid (PubChem CID 113432068) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 3-ethyl-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid
PubChem CID113432068
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name3-ethyl-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(c2ncc(F)cn2)C1
InChIInChI=1S/C12H16FN3O2/c1-2-12(10(17)18)4-3-5-16(8-12)11-14-6-9(13)7-15-11/h6-7H,2-5,8H2,1H3,(H,17,18)
InChIKeyRPKARAJRSOSZOP-UHFFFAOYSA-N
XLogP1.70
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Pyrimidin-2-yl)piperidine-3-carboxylic acid
CID 4736951
1-(5-bromopyrimidin-2-yl)piperidine-3-carboxylic Acid
CID 2761042
8-(5-Fluoro-2-pyrimidinyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56890794
3-(3-Methyl-2-buten-1-yl)-1-(2-methyl-4-pyrimidinyl)-3-piperidinecarboxylic acid
CID 72937122
(3R)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97152625
2-[1-(5-Fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid
CID 57962475
1-(5-Fluoropyrimidin-2-yl)piperidine-3-carboxylic acid
CID 60137804
1-(5-Fluoropyrimidin-2-yl)piperidine-4-carboxylic acid
CID 60137806
2-(1-Pyrimidin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 66879902
2-[1-(5-Fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 66881245
[2-[1-(5-Fluoropyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate
CID 87189347
1-(5-Fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid
CID 104605913

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid (CID 113432068) is 3-ethyl-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(c2ncc(F)cn2)C1.
What is the InChIKey of 3-ethyl-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid?
The InChIKey is RPKARAJRSOSZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-2-12(10(17)18)4-3-5-16(8-12)11-14-6-9(13)7-15-11/h6-7H,2-5,8H2,1H3,(H,17,18).
What are the key properties of 3-ethyl-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid?
3-ethyl-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid has a molecular weight of 253.28 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 113432068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).