tert-butyl 4-[[4-[(3R)-oxolan-3-yl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylate

C22H30N2O6 — CID 66746121

IUPACtert-butyl 4-[[4-[(3R)-oxolan-3-yl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2noc3cccc(O[C@@H]4CCOC4)c23)CC1
InChIInChI=1S/C22H30N2O6/c1-22(2,3)29-21(25)24-10-7-15(8-11-24)13-27-20-19-17(28-16-9-12-26-14-16)5-4-6-18(19)30-23-20/h4-6,15-16H,7-14H2,1-3H3/t16-/m1/s1
InChIKeyLQHSVSONOYCZGI-MRXNPFEDSA-N
MW418.49 g/mol
LogP4.02
Rot. Bonds5

About tert-butyl 4-[[4-[(3R)-oxolan-3-yl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[(3R)-oxolan-3-yl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 66746121) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(3R)-oxolan-3-yl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(3R)-oxolan-3-yl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID66746121
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Nametert-butyl 4-[[4-[(3R)-oxolan-3-yl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2noc3cccc(O[C@@H]4CCOC4)c23)CC1
InChIInChI=1S/C22H30N2O6/c1-22(2,3)29-21(25)24-10-7-15(8-11-24)13-27-20-19-17(28-16-9-12-26-14-16)5-4-6-18(19)30-23-20/h4-6,15-16H,7-14H2,1-3H3/t16-/m1/s1
InChIKeyLQHSVSONOYCZGI-MRXNPFEDSA-N
XLogP4.02
TPSA83.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[4-[(3R)-oxolan-3-yl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(3R)-oxolan-3-yl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[(3R)-oxolan-3-yl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylate (CID 66746121) is tert-butyl 4-[[4-[(3R)-oxolan-3-yl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[(3R)-oxolan-3-yl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[(3R)-oxolan-3-yl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2noc3cccc(O[C@@H]4CCOC4)c23)CC1.
What is the InChIKey of tert-butyl 4-[[4-[(3R)-oxolan-3-yl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is LQHSVSONOYCZGI-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-22(2,3)29-21(25)24-10-7-15(8-11-24)13-27-20-19-17(28-16-9-12-26-14-16)5-4-6-18(19)30-23-20/h4-6,15-16H,7-14H2,1-3H3/t16-/m1/s1.
What are the key properties of tert-butyl 4-[[4-[(3R)-oxolan-3-yl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[(3R)-oxolan-3-yl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(3R)-oxolan-3-yl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 66746121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).