tert-butyl 2-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate

C29H32N2O5 — CID 146470991

IUPACtert-butyl 2-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2nc(-c3ccc(C4CC45CCN(C(=O)C4(O)CC4)CC5)cc3)oc2c1
InChIInChI=1S/C29H32N2O5/c1-27(2,3)36-25(32)20-8-9-22-23(16-20)35-24(30-22)19-6-4-18(5-7-19)21-17-28(21)12-14-31(15-13-28)26(33)29(34)10-11-29/h4-9,16,21,34H,10-15,17H2,1-3H3
InChIKeyUXSLSZZOFOKHFS-UHFFFAOYSA-N
MW488.58 g/mol
LogP5.07
Rot. Bonds4

About tert-butyl 2-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate

tert-butyl 2-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate (PubChem CID 146470991) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is tert-butyl 2-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate
PubChem CID146470991
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Nametert-butyl 2-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2nc(-c3ccc(C4CC45CCN(C(=O)C4(O)CC4)CC5)cc3)oc2c1
InChIInChI=1S/C29H32N2O5/c1-27(2,3)36-25(32)20-8-9-22-23(16-20)35-24(30-22)19-6-4-18(5-7-19)21-17-28(21)12-14-31(15-13-28)26(33)29(34)10-11-29/h4-9,16,21,34H,10-15,17H2,1-3H3
InChIKeyUXSLSZZOFOKHFS-UHFFFAOYSA-N
XLogP5.07
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate?
The IUPAC name of tert-butyl 2-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate (CID 146470991) is tert-butyl 2-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate is CC(C)(C)OC(=O)c1ccc2nc(-c3ccc(C4CC45CCN(C(=O)C4(O)CC4)CC5)cc3)oc2c1.
What is the InChIKey of tert-butyl 2-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate?
The InChIKey is UXSLSZZOFOKHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-27(2,3)36-25(32)20-8-9-22-23(16-20)35-24(30-22)19-6-4-18(5-7-19)21-17-28(21)12-14-31(15-13-28)26(33)29(34)10-11-29/h4-9,16,21,34H,10-15,17H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate?
tert-butyl 2-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate has a molecular weight of 488.58 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 146470991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).