4-[[4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid

C20H26N2O6 — CID 69322250

IUPAC4-[[4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(COc2noc3cccc(O[C@@H]4CCCC[C@H]4O)c23)CC1
InChIInChI=1S/C20H26N2O6/c23-14-4-1-2-5-15(14)27-16-6-3-7-17-18(16)19(21-28-17)26-12-13-8-10-22(11-9-13)20(24)25/h3,6-7,13-15,23H,1-2,4-5,8-12H2,(H,24,25)/t14-,15-/m1/s1
InChIKeyYWEIRVBGIFQMIK-HUUCEWRRSA-N
MW390.44 g/mol
LogP3.28
Rot. Bonds5

About 4-[[4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid

4-[[4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid (PubChem CID 69322250) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is 4-[[4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid
PubChem CID69322250
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Name4-[[4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(COc2noc3cccc(O[C@@H]4CCCC[C@H]4O)c23)CC1
InChIInChI=1S/C20H26N2O6/c23-14-4-1-2-5-15(14)27-16-6-3-7-17-18(16)19(21-28-17)26-12-13-8-10-22(11-9-13)20(24)25/h3,6-7,13-15,23H,1-2,4-5,8-12H2,(H,24,25)/t14-,15-/m1/s1
InChIKeyYWEIRVBGIFQMIK-HUUCEWRRSA-N
XLogP3.28
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid (CID 69322250) is 4-[[4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(COc2noc3cccc(O[C@@H]4CCCC[C@H]4O)c23)CC1.
What is the InChIKey of 4-[[4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid?
The InChIKey is YWEIRVBGIFQMIK-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H26N2O6/c23-14-4-1-2-5-15(14)27-16-6-3-7-17-18(16)19(21-28-17)26-12-13-8-10-22(11-9-13)20(24)25/h3,6-7,13-15,23H,1-2,4-5,8-12H2,(H,24,25)/t14-,15-/m1/s1.
What are the key properties of 4-[[4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid?
4-[[4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid has a molecular weight of 390.44 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 69322250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).