tert-butyl 4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylate

C15H22ClN3O3 — CID 170438528

IUPACtert-butyl 4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylate
SMILESCOC1(c2cnc(Cl)nc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H22ClN3O3/c1-14(2,3)22-13(20)19-7-5-15(21-4,6-8-19)11-9-17-12(16)18-10-11/h9-10H,5-8H2,1-4H3
InChIKeyNGHXUVOBWKWVPO-UHFFFAOYSA-N
MW327.81 g/mol
LogP3.00
Rot. Bonds2

About tert-butyl 4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylate

tert-butyl 4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylate (PubChem CID 170438528) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is tert-butyl 4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylate
PubChem CID170438528
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Nametert-butyl 4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylate
SMILESCOC1(c2cnc(Cl)nc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H22ClN3O3/c1-14(2,3)22-13(20)19-7-5-15(21-4,6-8-19)11-9-17-12(16)18-10-11/h9-10H,5-8H2,1-4H3
InChIKeyNGHXUVOBWKWVPO-UHFFFAOYSA-N
XLogP3.00
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylate (CID 170438528) is tert-butyl 4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylate is COC1(c2cnc(Cl)nc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylate?
The InChIKey is NGHXUVOBWKWVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O3/c1-14(2,3)22-13(20)19-7-5-15(21-4,6-8-19)11-9-17-12(16)18-10-11/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylate?
tert-butyl 4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylate has a molecular weight of 327.81 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 170438528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).