tert-butyl 4-[2-(6-butyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate

C24H36N2O3 — CID 68922233

IUPACtert-butyl 4-[2-(6-butyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate
SMILESCCCCc1ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc2c1C
InChIInChI=1S/C24H36N2O3/c1-6-7-8-19-10-11-20-21(25-29-22(20)17(19)2)12-9-18-13-15-26(16-14-18)23(27)28-24(3,4)5/h10-11,18H,6-9,12-16H2,1-5H3
InChIKeyJFMROLTVYKKMDF-UHFFFAOYSA-N
MW400.56 g/mol
LogP6.06
Rot. Bonds6

About tert-butyl 4-[2-(6-butyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-(6-butyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate (PubChem CID 68922233) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is tert-butyl 4-[2-(6-butyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(6-butyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate
PubChem CID68922233
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Nametert-butyl 4-[2-(6-butyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate
SMILESCCCCc1ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc2c1C
InChIInChI=1S/C24H36N2O3/c1-6-7-8-19-10-11-20-21(25-29-22(20)17(19)2)12-9-18-13-15-26(16-14-18)23(27)28-24(3,4)5/h10-11,18H,6-9,12-16H2,1-5H3
InChIKeyJFMROLTVYKKMDF-UHFFFAOYSA-N
XLogP6.06
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-(6-benzyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate;N-methylmethanamine
CID 68924966
tert-butyl 4-[2-[7-methyl-6-(3-methylbut-2-enyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine
CID 68920129
tert-butyl 4-[2-[6-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 68917328
tert-butyl 4-[2-[7-methyl-6-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine
CID 68924018
tert-butyl 4-[2-[7-methyl-6-(pyridin-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 68920979
tert-butyl 4-[2-[7-methyl-6-(prop-1-en-2-ylamino)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;ethane;prop-1-ene
CID 143570526
tert-butyl 4-[2-[7-(cyclopropylmethoxy)-6-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine
CID 68916795
tert-butyl 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2-hydroxyethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 58018713
tert-butyl 4-[2-[6-[(2-cyanophenyl)methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 68920817
CID 68922179
CID 68922179
tert-butyl 4-[2-[6-(cyclopropylmethoxy)-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 58018377
tert-butyl 4-[2-[6-piperidin-1-yl-7-[(E)-prop-1-enyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 58018466

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(6-butyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(6-butyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate (CID 68922233) is tert-butyl 4-[2-(6-butyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(6-butyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(6-butyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate is CCCCc1ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc2c1C.
What is the InChIKey of tert-butyl 4-[2-(6-butyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate?
The InChIKey is JFMROLTVYKKMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-6-7-8-19-10-11-20-21(25-29-22(20)17(19)2)12-9-18-13-15-26(16-14-18)23(27)28-24(3,4)5/h10-11,18H,6-9,12-16H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(6-butyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(6-butyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate has a molecular weight of 400.56 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(6-butyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 68922233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).