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

C21H35N3O4 — CID 156720083

IUPACmethyl 2-[3-[4-[(4-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCOC(=O)C(c1cc(N2CCC(CN3CCC(OC)CC3)CC2)no1)C(C)C
InChIInChI=1S/C21H35N3O4/c1-15(2)20(21(25)27-4)18-13-19(22-28-18)24-11-5-16(6-12-24)14-23-9-7-17(26-3)8-10-23/h13,15-17,20H,5-12,14H2,1-4H3
InChIKeyNXLHVPKHZGIQQV-UHFFFAOYSA-N
MW393.53 g/mol
LogP2.91
Rot. Bonds7

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

methyl 2-[3-[4-[(4-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate (PubChem CID 156720083) has the molecular formula C21H35N3O4 and a molecular weight of 393.53 g/mol. Its IUPAC name is methyl 2-[3-[4-[(4-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[3-[4-[(4-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
PubChem CID156720083
Molecular FormulaC21H35N3O4
Molecular Weight393.53 g/mol
Exact Mass393.26
IUPAC Namemethyl 2-[3-[4-[(4-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCOC(=O)C(c1cc(N2CCC(CN3CCC(OC)CC3)CC2)no1)C(C)C
InChIInChI=1S/C21H35N3O4/c1-15(2)20(21(25)27-4)18-13-19(22-28-18)24-11-5-16(6-12-24)14-23-9-7-17(26-3)8-10-23/h13,15-17,20H,5-12,14H2,1-4H3
InChIKeyNXLHVPKHZGIQQV-UHFFFAOYSA-N
XLogP2.91
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-[(4-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
The IUPAC name of methyl 2-[3-[4-[(4-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate (CID 156720083) is methyl 2-[3-[4-[(4-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[3-[4-[(4-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[3-[4-[(4-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate is COC(=O)C(c1cc(N2CCC(CN3CCC(OC)CC3)CC2)no1)C(C)C.
What is the InChIKey of methyl 2-[3-[4-[(4-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
The InChIKey is NXLHVPKHZGIQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4/c1-15(2)20(21(25)27-4)18-13-19(22-28-18)24-11-5-16(6-12-24)14-23-9-7-17(26-3)8-10-23/h13,15-17,20H,5-12,14H2,1-4H3.
What are the key properties of methyl 2-[3-[4-[(4-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
methyl 2-[3-[4-[(4-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate has a molecular weight of 393.53 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-[(4-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate is sourced from PubChem (CID 156720083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).