methyl 1-(6-chloropyrimidin-4-yl)piperidine-4-carboxylate

C11H14ClN3O2 — CID 22309534

IUPACmethyl 1-(6-chloropyrimidin-4-yl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2cc(Cl)ncn2)CC1
InChIInChI=1S/C11H14ClN3O2/c1-17-11(16)8-2-4-15(5-3-8)10-6-9(12)13-7-14-10/h6-8H,2-5H2,1H3
InChIKeySVBBQDKAWLYQML-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.52
Rot. Bonds2

About methyl 1-(6-chloropyrimidin-4-yl)piperidine-4-carboxylate

methyl 1-(6-chloropyrimidin-4-yl)piperidine-4-carboxylate (PubChem CID 22309534) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.70 g/mol. Its IUPAC name is methyl 1-(6-chloropyrimidin-4-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(6-chloropyrimidin-4-yl)piperidine-4-carboxylate
PubChem CID22309534
Molecular FormulaC11H14ClN3O2
Molecular Weight255.70 g/mol
Exact Mass255.08
IUPAC Namemethyl 1-(6-chloropyrimidin-4-yl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2cc(Cl)ncn2)CC1
InChIInChI=1S/C11H14ClN3O2/c1-17-11(16)8-2-4-15(5-3-8)10-6-9(12)13-7-14-10/h6-8H,2-5H2,1H3
InChIKeySVBBQDKAWLYQML-UHFFFAOYSA-N
XLogP1.52
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(6-chloropyrimidin-4-yl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(6-chloropyrimidin-4-yl)piperidine-4-carboxylate (CID 22309534) is methyl 1-(6-chloropyrimidin-4-yl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(6-chloropyrimidin-4-yl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(6-chloropyrimidin-4-yl)piperidine-4-carboxylate is COC(=O)C1CCN(c2cc(Cl)ncn2)CC1.
What is the InChIKey of methyl 1-(6-chloropyrimidin-4-yl)piperidine-4-carboxylate?
The InChIKey is SVBBQDKAWLYQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2/c1-17-11(16)8-2-4-15(5-3-8)10-6-9(12)13-7-14-10/h6-8H,2-5H2,1H3.
What are the key properties of methyl 1-(6-chloropyrimidin-4-yl)piperidine-4-carboxylate?
methyl 1-(6-chloropyrimidin-4-yl)piperidine-4-carboxylate has a molecular weight of 255.70 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(6-chloropyrimidin-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 22309534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).