tert-butyl 4-[2-(9-formylbenzo[f][1,2]benzoxazol-3-yl)ethyl]piperidine-1-carboxylate

C24H28N2O4 — CID 58019017

IUPACtert-butyl 4-[2-(9-formylbenzo[f][1,2]benzoxazol-3-yl)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCc2noc3c(C=O)c4ccccc4cc23)CC1
InChIInChI=1S/C24H28N2O4/c1-24(2,3)29-23(28)26-12-10-16(11-13-26)8-9-21-19-14-17-6-4-5-7-18(17)20(15-27)22(19)30-25-21/h4-7,14-16H,8-13H2,1-3H3
InChIKeyLFERKCKUWIZASY-UHFFFAOYSA-N
MW408.50 g/mol
LogP5.37
Rot. Bonds4

About tert-butyl 4-[2-(9-formylbenzo[f][1,2]benzoxazol-3-yl)ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-(9-formylbenzo[f][1,2]benzoxazol-3-yl)ethyl]piperidine-1-carboxylate (PubChem CID 58019017) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is tert-butyl 4-[2-(9-formylbenzo[f][1,2]benzoxazol-3-yl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(9-formylbenzo[f][1,2]benzoxazol-3-yl)ethyl]piperidine-1-carboxylate
PubChem CID58019017
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Nametert-butyl 4-[2-(9-formylbenzo[f][1,2]benzoxazol-3-yl)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCc2noc3c(C=O)c4ccccc4cc23)CC1
InChIInChI=1S/C24H28N2O4/c1-24(2,3)29-23(28)26-12-10-16(11-13-26)8-9-21-19-14-17-6-4-5-7-18(17)20(15-27)22(19)30-25-21/h4-7,14-16H,8-13H2,1-3H3
InChIKeyLFERKCKUWIZASY-UHFFFAOYSA-N
XLogP5.37
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-[9-[(E)-prop-1-enyl]benzo[f][1,2]benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 58018627
tert-butyl 4-[2-[6-piperidin-1-yl-7-[(E)-prop-1-enyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 58018466
tert-butyl 4-[2-[6-(4-cyanophenoxy)-7-formyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 58018968
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-(6-butyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate
CID 68922233
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-methyl-6-(3-methylbut-2-enyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine
CID 68920129
tert-butyl 4-[2-[6-(cyclopropylmethoxy)-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 58018377
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-[(dimethylamino)methyl]-6-pyridin-2-yloxy-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 58018862
tert-butyl 4-[2-[6-[(2-cyanophenyl)methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 68920817

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(9-formylbenzo[f][1,2]benzoxazol-3-yl)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(9-formylbenzo[f][1,2]benzoxazol-3-yl)ethyl]piperidine-1-carboxylate (CID 58019017) is tert-butyl 4-[2-(9-formylbenzo[f][1,2]benzoxazol-3-yl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(9-formylbenzo[f][1,2]benzoxazol-3-yl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(9-formylbenzo[f][1,2]benzoxazol-3-yl)ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCc2noc3c(C=O)c4ccccc4cc23)CC1.
What is the InChIKey of tert-butyl 4-[2-(9-formylbenzo[f][1,2]benzoxazol-3-yl)ethyl]piperidine-1-carboxylate?
The InChIKey is LFERKCKUWIZASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-24(2,3)29-23(28)26-12-10-16(11-13-26)8-9-21-19-14-17-6-4-5-7-18(17)20(15-27)22(19)30-25-21/h4-7,14-16H,8-13H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(9-formylbenzo[f][1,2]benzoxazol-3-yl)ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(9-formylbenzo[f][1,2]benzoxazol-3-yl)ethyl]piperidine-1-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(9-formylbenzo[f][1,2]benzoxazol-3-yl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58019017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).