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

C26H33N3O3 — CID 91004234

IUPAC[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[(4-methylphenyl)methyl]carbamate
SMILESCc1ccc(CNC(=O)ON2CCC3(C=C(c4ccc(C(C)(C)C)cc4)NO3)CC2)cc1
InChIInChI=1S/C26H33N3O3/c1-19-5-7-20(8-6-19)18-27-24(30)31-29-15-13-26(14-16-29)17-23(28-32-26)21-9-11-22(12-10-21)25(2,3)4/h5-12,17,28H,13-16,18H2,1-4H3,(H,27,30)
InChIKeyVSUUJBOUEDUVTN-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.84
Rot. Bonds4

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

[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[(4-methylphenyl)methyl]carbamate (PubChem CID 91004234) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[(4-methylphenyl)methyl]carbamate.

Molecular Properties

Compound Name[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[(4-methylphenyl)methyl]carbamate
PubChem CID91004234
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[(4-methylphenyl)methyl]carbamate
SMILESCc1ccc(CNC(=O)ON2CCC3(C=C(c4ccc(C(C)(C)C)cc4)NO3)CC2)cc1
InChIInChI=1S/C26H33N3O3/c1-19-5-7-20(8-6-19)18-27-24(30)31-29-15-13-26(14-16-29)17-23(28-32-26)21-9-11-22(12-10-21)25(2,3)4/h5-12,17,28H,13-16,18H2,1-4H3,(H,27,30)
InChIKeyVSUUJBOUEDUVTN-UHFFFAOYSA-N
XLogP4.84
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.84
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]-5-phenylpenta-2,4-dien-1-one
CID 91050881
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
[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-[(4-methylphenyl)methyl]carbamate?
The IUPAC name of [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[(4-methylphenyl)methyl]carbamate (CID 91004234) is [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[(4-methylphenyl)methyl]carbamate.
What is the SMILES notation for [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[(4-methylphenyl)methyl]carbamate?
The canonical SMILES for [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[(4-methylphenyl)methyl]carbamate is Cc1ccc(CNC(=O)ON2CCC3(C=C(c4ccc(C(C)(C)C)cc4)NO3)CC2)cc1.
What is the InChIKey of [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[(4-methylphenyl)methyl]carbamate?
The InChIKey is VSUUJBOUEDUVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-19-5-7-20(8-6-19)18-27-24(30)31-29-15-13-26(14-16-29)17-23(28-32-26)21-9-11-22(12-10-21)25(2,3)4/h5-12,17,28H,13-16,18H2,1-4H3,(H,27,30).
What are the key properties of [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[(4-methylphenyl)methyl]carbamate?
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[(4-methylphenyl)methyl]carbamate has a molecular weight of 435.57 g/mol, XLogP of 4.84, 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-[(4-methylphenyl)methyl]carbamate is sourced from PubChem (CID 91004234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).