tert-butyl 3-[3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]phenyl]propanoate

C25H33N3O4 — CID 159168339

IUPACtert-butyl 3-[3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]phenyl]propanoate
SMILESCC(=O)N1CCC(COc2ncc(-c3cccc(CCC(=O)OC(C)(C)C)c3)cn2)CC1
InChIInChI=1S/C25H33N3O4/c1-18(29)28-12-10-20(11-13-28)17-31-24-26-15-22(16-27-24)21-7-5-6-19(14-21)8-9-23(30)32-25(2,3)4/h5-7,14-16,20H,8-13,17H2,1-4H3
InChIKeyKLJADHKFUHPRBB-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.06
Rot. Bonds7

About tert-butyl 3-[3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]phenyl]propanoate

tert-butyl 3-[3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]phenyl]propanoate (PubChem CID 159168339) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is tert-butyl 3-[3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]phenyl]propanoate
PubChem CID159168339
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Nametert-butyl 3-[3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]phenyl]propanoate
SMILESCC(=O)N1CCC(COc2ncc(-c3cccc(CCC(=O)OC(C)(C)C)c3)cn2)CC1
InChIInChI=1S/C25H33N3O4/c1-18(29)28-12-10-20(11-13-28)17-31-24-26-15-22(16-27-24)21-7-5-6-19(14-21)8-9-23(30)32-25(2,3)4/h5-7,14-16,20H,8-13,17H2,1-4H3
InChIKeyKLJADHKFUHPRBB-UHFFFAOYSA-N
XLogP4.06
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]phenyl]propanoate?
The IUPAC name of tert-butyl 3-[3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]phenyl]propanoate (CID 159168339) is tert-butyl 3-[3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]phenyl]propanoate is CC(=O)N1CCC(COc2ncc(-c3cccc(CCC(=O)OC(C)(C)C)c3)cn2)CC1.
What is the InChIKey of tert-butyl 3-[3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]phenyl]propanoate?
The InChIKey is KLJADHKFUHPRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-18(29)28-12-10-20(11-13-28)17-31-24-26-15-22(16-27-24)21-7-5-6-19(14-21)8-9-23(30)32-25(2,3)4/h5-7,14-16,20H,8-13,17H2,1-4H3.
What are the key properties of tert-butyl 3-[3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]phenyl]propanoate?
tert-butyl 3-[3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]phenyl]propanoate has a molecular weight of 439.56 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]phenyl]propanoate is sourced from PubChem (CID 159168339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).