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

C25H31N3O3 — CID 91188658

IUPAC[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate
SMILESCC(C)(C)c1ccc(C2=CC3(CCN(OC(=O)NCc4ccccc4)CC3)ON2)cc1
InChIInChI=1S/C25H31N3O3/c1-24(2,3)21-11-9-20(10-12-21)22-17-25(31-27-22)13-15-28(16-14-25)30-23(29)26-18-19-7-5-4-6-8-19/h4-12,17,27H,13-16,18H2,1-3H3,(H,26,29)
InChIKeyYLAMYULFUNBTBS-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.54
Rot. Bonds4

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

[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate (PubChem CID 91188658) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate
PubChem CID91188658
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate
SMILESCC(C)(C)c1ccc(C2=CC3(CCN(OC(=O)NCc4ccccc4)CC3)ON2)cc1
InChIInChI=1S/C25H31N3O3/c1-24(2,3)21-11-9-20(10-12-21)22-17-25(31-27-22)13-15-28(16-14-25)30-23(29)26-18-19-7-5-4-6-8-19/h4-12,17,27H,13-16,18H2,1-3H3,(H,26,29)
InChIKeyYLAMYULFUNBTBS-UHFFFAOYSA-N
XLogP4.54
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-phenylethyl)carbamate
CID 90836111
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate
CID 90905689
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-cyclohexylcarbamate
CID 90917075
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-tert-butyl-6-methylphenyl)carbamate
CID 90961752
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate
CID 91037811
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate
CID 91045271
N-[(4-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91047608
3-(4-Tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one
CID 91223295
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate
CID 91242937
N-benzyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91307070
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(3-fluorophenyl)carbamate
CID 91434158
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-tert-butylphenyl)carbamate
CID 91489585

Frequently Asked Questions

What is the IUPAC name of [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate?
The IUPAC name of [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate (CID 91188658) is [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate.
What is the SMILES notation for [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate?
The canonical SMILES for [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate is CC(C)(C)c1ccc(C2=CC3(CCN(OC(=O)NCc4ccccc4)CC3)ON2)cc1.
What is the InChIKey of [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate?
The InChIKey is YLAMYULFUNBTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-24(2,3)21-11-9-20(10-12-21)22-17-25(31-27-22)13-15-28(16-14-25)30-23(29)26-18-19-7-5-4-6-8-19/h4-12,17,27H,13-16,18H2,1-3H3,(H,26,29).
What are the key properties of [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate?
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate has a molecular weight of 421.54 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate is sourced from PubChem (CID 91188658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).