tert-butyl 2-[3-(1,3-benzoxazol-2-yloxy)propyl]piperidine-1-carboxylate

C20H28N2O4 — CID 71631579

IUPACtert-butyl 2-[3-(1,3-benzoxazol-2-yloxy)propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CCCOc1nc2ccccc2o1
InChIInChI=1S/C20H28N2O4/c1-20(2,3)26-19(23)22-13-7-6-9-15(22)10-8-14-24-18-21-16-11-4-5-12-17(16)25-18/h4-5,11-12,15H,6-10,13-14H2,1-3H3
InChIKeyGAQKMCHUDKIIAT-UHFFFAOYSA-N
MW360.45 g/mol
LogP4.78
Rot. Bonds5

About tert-butyl 2-[3-(1,3-benzoxazol-2-yloxy)propyl]piperidine-1-carboxylate

tert-butyl 2-[3-(1,3-benzoxazol-2-yloxy)propyl]piperidine-1-carboxylate (PubChem CID 71631579) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is tert-butyl 2-[3-(1,3-benzoxazol-2-yloxy)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(1,3-benzoxazol-2-yloxy)propyl]piperidine-1-carboxylate
PubChem CID71631579
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Nametert-butyl 2-[3-(1,3-benzoxazol-2-yloxy)propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CCCOc1nc2ccccc2o1
InChIInChI=1S/C20H28N2O4/c1-20(2,3)26-19(23)22-13-7-6-9-15(22)10-8-14-24-18-21-16-11-4-5-12-17(16)25-18/h4-5,11-12,15H,6-10,13-14H2,1-3H3
InChIKeyGAQKMCHUDKIIAT-UHFFFAOYSA-N
XLogP4.78
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[2-(1,3-benzoxazol-2-yloxy)ethyl]piperidine-1-carboxylate
CID 97173354
tert-butyl (2S)-2-[2-(1,3-benzoxazol-2-yloxy)ethyl]piperidine-1-carboxylate
CID 97173355
tert-butyl (2R)-2-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate
CID 97173629
tert-butyl (2R)-2-[3-[3-(cyclopropylamino)quinoxalin-2-yl]oxypropyl]piperidine-1-carboxylate
CID 97173246
tert-butyl 2-[3-(2-oxo-2-pyridin-2-ylethoxy)propyl]piperidine-1-carboxylate
CID 71631587
tert-butyl (2S)-2-[3-(2-methylsulfanylpyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 97168445
tert-butyl (2R)-2-[2-(1,3-benzothiazol-2-yloxy)ethyl]piperidine-1-carboxylate
CID 97173356
tert-butyl (2R)-2-[3-(1,3-thiazol-2-yloxy)propyl]piperidine-1-carboxylate
CID 97173228
tert-butyl (2R)-2-[3-(4-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 97176826
tert-butyl (2S)-2-[3-(4-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 97176825
tert-butyl 4-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate
CID 71630334
tert-butyl (2S)-2-[(5-nitro-1,3-benzoxazol-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97173584

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(1,3-benzoxazol-2-yloxy)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-(1,3-benzoxazol-2-yloxy)propyl]piperidine-1-carboxylate (CID 71631579) is tert-butyl 2-[3-(1,3-benzoxazol-2-yloxy)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(1,3-benzoxazol-2-yloxy)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(1,3-benzoxazol-2-yloxy)propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CCCOc1nc2ccccc2o1.
What is the InChIKey of tert-butyl 2-[3-(1,3-benzoxazol-2-yloxy)propyl]piperidine-1-carboxylate?
The InChIKey is GAQKMCHUDKIIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-20(2,3)26-19(23)22-13-7-6-9-15(22)10-8-14-24-18-21-16-11-4-5-12-17(16)25-18/h4-5,11-12,15H,6-10,13-14H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(1,3-benzoxazol-2-yloxy)propyl]piperidine-1-carboxylate?
tert-butyl 2-[3-(1,3-benzoxazol-2-yloxy)propyl]piperidine-1-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(1,3-benzoxazol-2-yloxy)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 71631579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).