(3R)-3-ethyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-3-carboxylic acid

C16H23FN4O3 — CID 97120952

IUPAC(3R)-3-ethyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-3-carboxylic acid
SMILESCC[C@@]1(C(=O)O)CCCN(c2ncc(F)c(N3CCOCC3)n2)C1
InChIInChI=1S/C16H23FN4O3/c1-2-16(14(22)23)4-3-5-21(11-16)15-18-10-12(17)13(19-15)20-6-8-24-9-7-20/h10H,2-9,11H2,1H3,(H,22,23)/t16-/m1/s1
InChIKeyLSDGWZAFIMYYQG-MRXNPFEDSA-N
MW338.38 g/mol
LogP1.53
Rot. Bonds4

About (3R)-3-ethyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-3-carboxylic acid

(3R)-3-ethyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-3-carboxylic acid (PubChem CID 97120952) has the molecular formula C16H23FN4O3 and a molecular weight of 338.38 g/mol. Its IUPAC name is (3R)-3-ethyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-ethyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-3-carboxylic acid
PubChem CID97120952
Molecular FormulaC16H23FN4O3
Molecular Weight338.38 g/mol
Exact Mass338.18
IUPAC Name(3R)-3-ethyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-3-carboxylic acid
SMILESCC[C@@]1(C(=O)O)CCCN(c2ncc(F)c(N3CCOCC3)n2)C1
InChIInChI=1S/C16H23FN4O3/c1-2-16(14(22)23)4-3-5-21(11-16)15-18-10-12(17)13(19-15)20-6-8-24-9-7-20/h10H,2-9,11H2,1H3,(H,22,23)/t16-/m1/s1
InChIKeyLSDGWZAFIMYYQG-MRXNPFEDSA-N
XLogP1.53
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-fluoro-2-piperidin-1-ylpyrimidin-4-yl)morpholine
CID 3631524
(3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137336353
3-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
CID 64586238
(3R,4R)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-propylpyrrolidine-3-carboxylic acid
CID 164640878
1'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-methylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 154565774
9-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane
CID 138382783
1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N-methylpyrrolidine-3-carboxamide
CID 50962192
(3R)-3-ethyl-1-(5-propan-2-ylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 97113802
3-ethyl-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxylic acid
CID 115973040
3-ethyl-1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-3-carboxylic acid
CID 63136577
3-ethyl-1-(1-methylimidazol-2-yl)piperidine-3-carboxylic acid
CID 63136213
1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-3-ethylpiperidine-3-carboxylic acid
CID 55165311

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-3-ethyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-3-carboxylic acid (CID 97120952) is (3R)-3-ethyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-ethyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-ethyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-3-carboxylic acid is CC[C@@]1(C(=O)O)CCCN(c2ncc(F)c(N3CCOCC3)n2)C1.
What is the InChIKey of (3R)-3-ethyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-3-carboxylic acid?
The InChIKey is LSDGWZAFIMYYQG-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H23FN4O3/c1-2-16(14(22)23)4-3-5-21(11-16)15-18-10-12(17)13(19-15)20-6-8-24-9-7-20/h10H,2-9,11H2,1H3,(H,22,23)/t16-/m1/s1.
What are the key properties of (3R)-3-ethyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-3-carboxylic acid?
(3R)-3-ethyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-3-carboxylic acid has a molecular weight of 338.38 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97120952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).