tert-butyl 4-[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate

C21H30N2O3 — CID 10247840

IUPACtert-butyl 4-[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate
SMILESCc1cc2onc(CCC3CCN(C(=O)OC(C)(C)C)CC3)c2cc1C
InChIInChI=1S/C21H30N2O3/c1-14-12-17-18(22-26-19(17)13-15(14)2)7-6-16-8-10-23(11-9-16)20(24)25-21(3,4)5/h12-13,16H,6-11H2,1-5H3
InChIKeyIEMCZZJAJUMNQY-UHFFFAOYSA-N
MW358.48 g/mol
LogP5.02
Rot. Bonds3

About tert-butyl 4-[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate (PubChem CID 10247840) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is tert-butyl 4-[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate
PubChem CID10247840
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Nametert-butyl 4-[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate
SMILESCc1cc2onc(CCC3CCN(C(=O)OC(C)(C)C)CC3)c2cc1C
InChIInChI=1S/C21H30N2O3/c1-14-12-17-18(22-26-19(17)13-15(14)2)7-6-16-8-10-23(11-9-16)20(24)25-21(3,4)5/h12-13,16H,6-11H2,1-5H3
InChIKeyIEMCZZJAJUMNQY-UHFFFAOYSA-N
XLogP5.02
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate (CID 10247840) is tert-butyl 4-[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate is Cc1cc2onc(CCC3CCN(C(=O)OC(C)(C)C)CC3)c2cc1C.
What is the InChIKey of tert-butyl 4-[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate?
The InChIKey is IEMCZZJAJUMNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-14-12-17-18(22-26-19(17)13-15(14)2)7-6-16-8-10-23(11-9-16)20(24)25-21(3,4)5/h12-13,16H,6-11H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate has a molecular weight of 358.48 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 10247840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).