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

C24H28ClN3O3 — CID 91303631

IUPAC[3-(4-tert-butylphenyl)-1-oxa-2,4-diazaspiro[4.5]dec-3-en-8-yl] N-(2-chlorophenyl)carbamate
SMILESCC(C)(C)c1ccc(C2=NC3(CCC(OC(=O)Nc4ccccc4Cl)CC3)ON2)cc1
InChIInChI=1S/C24H28ClN3O3/c1-23(2,3)17-10-8-16(9-11-17)21-27-24(31-28-21)14-12-18(13-15-24)30-22(29)26-20-7-5-4-6-19(20)25/h4-11,18H,12-15H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyZNWGIDLPYWTYQQ-UHFFFAOYSA-N
MW441.96 g/mol
LogP5.81
Rot. Bonds3

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

[3-(4-tert-butylphenyl)-1-oxa-2,4-diazaspiro[4.5]dec-3-en-8-yl] N-(2-chlorophenyl)carbamate (PubChem CID 91303631) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is [3-(4-tert-butylphenyl)-1-oxa-2,4-diazaspiro[4.5]dec-3-en-8-yl] N-(2-chlorophenyl)carbamate.

Molecular Properties

Compound Name[3-(4-tert-butylphenyl)-1-oxa-2,4-diazaspiro[4.5]dec-3-en-8-yl] N-(2-chlorophenyl)carbamate
PubChem CID91303631
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name[3-(4-tert-butylphenyl)-1-oxa-2,4-diazaspiro[4.5]dec-3-en-8-yl] N-(2-chlorophenyl)carbamate
SMILESCC(C)(C)c1ccc(C2=NC3(CCC(OC(=O)Nc4ccccc4Cl)CC3)ON2)cc1
InChIInChI=1S/C24H28ClN3O3/c1-23(2,3)17-10-8-16(9-11-17)21-27-24(31-28-21)14-12-18(13-15-24)30-22(29)26-20-7-5-4-6-19(20)25/h4-11,18H,12-15H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyZNWGIDLPYWTYQQ-UHFFFAOYSA-N
XLogP5.81
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-tert-butylphenyl)-1-oxa-2,4-diazaspiro[4.5]dec-3-en-8-yl] N-(2-chlorophenyl)carbamate?
The IUPAC name of [3-(4-tert-butylphenyl)-1-oxa-2,4-diazaspiro[4.5]dec-3-en-8-yl] N-(2-chlorophenyl)carbamate (CID 91303631) is [3-(4-tert-butylphenyl)-1-oxa-2,4-diazaspiro[4.5]dec-3-en-8-yl] N-(2-chlorophenyl)carbamate.
What is the SMILES notation for [3-(4-tert-butylphenyl)-1-oxa-2,4-diazaspiro[4.5]dec-3-en-8-yl] N-(2-chlorophenyl)carbamate?
The canonical SMILES for [3-(4-tert-butylphenyl)-1-oxa-2,4-diazaspiro[4.5]dec-3-en-8-yl] N-(2-chlorophenyl)carbamate is CC(C)(C)c1ccc(C2=NC3(CCC(OC(=O)Nc4ccccc4Cl)CC3)ON2)cc1.
What is the InChIKey of [3-(4-tert-butylphenyl)-1-oxa-2,4-diazaspiro[4.5]dec-3-en-8-yl] N-(2-chlorophenyl)carbamate?
The InChIKey is ZNWGIDLPYWTYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-23(2,3)17-10-8-16(9-11-17)21-27-24(31-28-21)14-12-18(13-15-24)30-22(29)26-20-7-5-4-6-19(20)25/h4-11,18H,12-15H2,1-3H3,(H,26,29)(H,27,28).
What are the key properties of [3-(4-tert-butylphenyl)-1-oxa-2,4-diazaspiro[4.5]dec-3-en-8-yl] N-(2-chlorophenyl)carbamate?
[3-(4-tert-butylphenyl)-1-oxa-2,4-diazaspiro[4.5]dec-3-en-8-yl] N-(2-chlorophenyl)carbamate has a molecular weight of 441.96 g/mol, XLogP of 5.81, 3 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-2,4-diazaspiro[4.5]dec-3-en-8-yl] N-(2-chlorophenyl)carbamate is sourced from PubChem (CID 91303631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).