ethyl 3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate

C13H16F3N3O2 — CID 135382786

IUPACethyl 3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2ncc(F)cn2)CC1(F)F
InChIInChI=1S/C13H16F3N3O2/c1-3-21-10(20)12(2)4-5-19(8-13(12,15)16)11-17-6-9(14)7-18-11/h6-7H,3-5,8H2,1-2H3
InChIKeyADTMBZPZUFLTIA-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.03
Rot. Bonds3

About ethyl 3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate

ethyl 3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate (PubChem CID 135382786) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is ethyl 3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate
PubChem CID135382786
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Nameethyl 3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2ncc(F)cn2)CC1(F)F
InChIInChI=1S/C13H16F3N3O2/c1-3-21-10(20)12(2)4-5-19(8-13(12,15)16)11-17-6-9(14)7-18-11/h6-7H,3-5,8H2,1-2H3
InChIKeyADTMBZPZUFLTIA-UHFFFAOYSA-N
XLogP2.03
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate?
The IUPAC name of ethyl 3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate (CID 135382786) is ethyl 3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate is CCOC(=O)C1(C)CCN(c2ncc(F)cn2)CC1(F)F.
What is the InChIKey of ethyl 3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate?
The InChIKey is ADTMBZPZUFLTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-3-21-10(20)12(2)4-5-19(8-13(12,15)16)11-17-6-9(14)7-18-11/h6-7H,3-5,8H2,1-2H3.
What are the key properties of ethyl 3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate?
ethyl 3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate has a molecular weight of 303.28 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 135382786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).