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

C21H22ClN3O3 — CID 69278491

IUPAC[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-benzylcarbamate
SMILESO=C(NCc1ccccc1)ON1CCC2(CC1)CC(c1ccc(Cl)cc1)=NO2
InChIInChI=1S/C21H22ClN3O3/c22-18-8-6-17(7-9-18)19-14-21(28-24-19)10-12-25(13-11-21)27-20(26)23-15-16-4-2-1-3-5-16/h1-9H,10-15H2,(H,23,26)
InChIKeyVBFUTZMYCNNHTB-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.14
Rot. Bonds4

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

[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-benzylcarbamate (PubChem CID 69278491) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-benzylcarbamate
PubChem CID69278491
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-benzylcarbamate
SMILESO=C(NCc1ccccc1)ON1CCC2(CC1)CC(c1ccc(Cl)cc1)=NO2
InChIInChI=1S/C21H22ClN3O3/c22-18-8-6-17(7-9-18)19-14-21(28-24-19)10-12-25(13-11-21)27-20(26)23-15-16-4-2-1-3-5-16/h1-9H,10-15H2,(H,23,26)
InChIKeyVBFUTZMYCNNHTB-UHFFFAOYSA-N
XLogP4.14
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-benzylcarbamate?
The IUPAC name of [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-benzylcarbamate (CID 69278491) is [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-benzylcarbamate.
What is the SMILES notation for [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-benzylcarbamate?
The canonical SMILES for [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-benzylcarbamate is O=C(NCc1ccccc1)ON1CCC2(CC1)CC(c1ccc(Cl)cc1)=NO2.
What is the InChIKey of [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-benzylcarbamate?
The InChIKey is VBFUTZMYCNNHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c22-18-8-6-17(7-9-18)19-14-21(28-24-19)10-12-25(13-11-21)27-20(26)23-15-16-4-2-1-3-5-16/h1-9H,10-15H2,(H,23,26).
What are the key properties of [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-benzylcarbamate?
[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-benzylcarbamate has a molecular weight of 399.88 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-benzylcarbamate is sourced from PubChem (CID 69278491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).