[3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-tert-butylphenyl)carbamate

C27H35N3O3 — CID 69296624

IUPAC[3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-tert-butylphenyl)carbamate
SMILESCC(C)c1ccc(C2=NOC3(CCN(OC(=O)Nc4ccc(C(C)(C)C)cc4)CC3)C2)cc1
InChIInChI=1S/C27H35N3O3/c1-19(2)20-6-8-21(9-7-20)24-18-27(33-29-24)14-16-30(17-15-27)32-25(31)28-23-12-10-22(11-13-23)26(3,4)5/h6-13,19H,14-18H2,1-5H3,(H,28,31)
InChIKeyVZASPCGSEWDZOJ-UHFFFAOYSA-N
MW449.60 g/mol
LogP6.23
Rot. Bonds4

About [3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-tert-butylphenyl)carbamate

[3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-tert-butylphenyl)carbamate (PubChem CID 69296624) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is [3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-tert-butylphenyl)carbamate.

Molecular Properties

Compound Name[3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-tert-butylphenyl)carbamate
PubChem CID69296624
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name[3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-tert-butylphenyl)carbamate
SMILESCC(C)c1ccc(C2=NOC3(CCN(OC(=O)Nc4ccc(C(C)(C)C)cc4)CC3)C2)cc1
InChIInChI=1S/C27H35N3O3/c1-19(2)20-6-8-21(9-7-20)24-18-27(33-29-24)14-16-30(17-15-27)32-25(31)28-23-12-10-22(11-13-23)26(3,4)5/h6-13,19H,14-18H2,1-5H3,(H,28,31)
InChIKeyVZASPCGSEWDZOJ-UHFFFAOYSA-N
XLogP6.23
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-tert-butylphenyl)carbamate?
The IUPAC name of [3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-tert-butylphenyl)carbamate (CID 69296624) is [3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-tert-butylphenyl)carbamate.
What is the SMILES notation for [3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-tert-butylphenyl)carbamate?
The canonical SMILES for [3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-tert-butylphenyl)carbamate is CC(C)c1ccc(C2=NOC3(CCN(OC(=O)Nc4ccc(C(C)(C)C)cc4)CC3)C2)cc1.
What is the InChIKey of [3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-tert-butylphenyl)carbamate?
The InChIKey is VZASPCGSEWDZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-19(2)20-6-8-21(9-7-20)24-18-27(33-29-24)14-16-30(17-15-27)32-25(31)28-23-12-10-22(11-13-23)26(3,4)5/h6-13,19H,14-18H2,1-5H3,(H,28,31).
What are the key properties of [3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-tert-butylphenyl)carbamate?
[3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-tert-butylphenyl)carbamate has a molecular weight of 449.60 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-tert-butylphenyl)carbamate is sourced from PubChem (CID 69296624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).