2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid

C16H26N2O5 — CID 146316609

IUPAC2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid
SMILESCOC(OC)C1CCN(c2cc(C(C(=O)O)C(C)C)on2)CC1
InChIInChI=1S/C16H26N2O5/c1-10(2)14(15(19)20)12-9-13(17-23-12)18-7-5-11(6-8-18)16(21-3)22-4/h9-11,14,16H,5-8H2,1-4H3,(H,19,20)
InChIKeySZCLBQZSRLOXKJ-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.33
Rot. Bonds7

About 2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid

2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid (PubChem CID 146316609) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is 2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid
PubChem CID146316609
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Name2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid
SMILESCOC(OC)C1CCN(c2cc(C(C(=O)O)C(C)C)on2)CC1
InChIInChI=1S/C16H26N2O5/c1-10(2)14(15(19)20)12-9-13(17-23-12)18-7-5-11(6-8-18)16(21-3)22-4/h9-11,14,16H,5-8H2,1-4H3,(H,19,20)
InChIKeySZCLBQZSRLOXKJ-UHFFFAOYSA-N
XLogP2.33
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid (CID 146316609) is 2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid is COC(OC)C1CCN(c2cc(C(C(=O)O)C(C)C)on2)CC1.
What is the InChIKey of 2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid?
The InChIKey is SZCLBQZSRLOXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O5/c1-10(2)14(15(19)20)12-9-13(17-23-12)18-7-5-11(6-8-18)16(21-3)22-4/h9-11,14,16H,5-8H2,1-4H3,(H,19,20).
What are the key properties of 2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid?
2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid has a molecular weight of 326.39 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(dimethoxymethyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid is sourced from PubChem (CID 146316609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).