methyl 1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate

C12H16FN3O2 — CID 142475989

IUPACmethyl 1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate
SMILESCOC(=O)C1(C)CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C12H16FN3O2/c1-12(10(17)18-2)3-5-16(6-4-12)11-14-7-9(13)8-15-11/h7-8H,3-6H2,1-2H3
InChIKeyQTCCBYVHFWDXTJ-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.40
Rot. Bonds2

About methyl 1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate

methyl 1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate (PubChem CID 142475989) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is methyl 1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate
PubChem CID142475989
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Namemethyl 1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate
SMILESCOC(=O)C1(C)CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C12H16FN3O2/c1-12(10(17)18-2)3-5-16(6-4-12)11-14-7-9(13)8-15-11/h7-8H,3-6H2,1-2H3
InChIKeyQTCCBYVHFWDXTJ-UHFFFAOYSA-N
XLogP1.40
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate (CID 142475989) is methyl 1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate is COC(=O)C1(C)CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of methyl 1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate?
The InChIKey is QTCCBYVHFWDXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-12(10(17)18-2)3-5-16(6-4-12)11-14-7-9(13)8-15-11/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate?
methyl 1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate has a molecular weight of 253.28 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 142475989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).