methyl 2-[3-[4-[4-(hydroxymethyl)imidazol-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate

C18H26N4O4 — CID 168903708

IUPACmethyl 2-[3-[4-[4-(hydroxymethyl)imidazol-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCOC(=O)C(c1cc(N2CCC(n3cnc(CO)c3)CC2)no1)C(C)C
InChIInChI=1S/C18H26N4O4/c1-12(2)17(18(24)25-3)15-8-16(20-26-15)21-6-4-14(5-7-21)22-9-13(10-23)19-11-22/h8-9,11-12,14,17,23H,4-7,10H2,1-3H3
InChIKeyGXKLDLLYRBFPLF-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.12
Rot. Bonds6

About methyl 2-[3-[4-[4-(hydroxymethyl)imidazol-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate

methyl 2-[3-[4-[4-(hydroxymethyl)imidazol-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate (PubChem CID 168903708) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl 2-[3-[4-[4-(hydroxymethyl)imidazol-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[3-[4-[4-(hydroxymethyl)imidazol-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
PubChem CID168903708
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Namemethyl 2-[3-[4-[4-(hydroxymethyl)imidazol-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCOC(=O)C(c1cc(N2CCC(n3cnc(CO)c3)CC2)no1)C(C)C
InChIInChI=1S/C18H26N4O4/c1-12(2)17(18(24)25-3)15-8-16(20-26-15)21-6-4-14(5-7-21)22-9-13(10-23)19-11-22/h8-9,11-12,14,17,23H,4-7,10H2,1-3H3
InChIKeyGXKLDLLYRBFPLF-UHFFFAOYSA-N
XLogP2.12
TPSA93.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-[4-(hydroxymethyl)imidazol-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
The IUPAC name of methyl 2-[3-[4-[4-(hydroxymethyl)imidazol-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate (CID 168903708) is methyl 2-[3-[4-[4-(hydroxymethyl)imidazol-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[3-[4-[4-(hydroxymethyl)imidazol-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[3-[4-[4-(hydroxymethyl)imidazol-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate is COC(=O)C(c1cc(N2CCC(n3cnc(CO)c3)CC2)no1)C(C)C.
What is the InChIKey of methyl 2-[3-[4-[4-(hydroxymethyl)imidazol-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
The InChIKey is GXKLDLLYRBFPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-12(2)17(18(24)25-3)15-8-16(20-26-15)21-6-4-14(5-7-21)22-9-13(10-23)19-11-22/h8-9,11-12,14,17,23H,4-7,10H2,1-3H3.
What are the key properties of methyl 2-[3-[4-[4-(hydroxymethyl)imidazol-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
methyl 2-[3-[4-[4-(hydroxymethyl)imidazol-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate has a molecular weight of 362.43 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-[4-(hydroxymethyl)imidazol-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate is sourced from PubChem (CID 168903708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).