[4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] ethyl carbonate

C21H29NO5 — CID 71079165

IUPAC[4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2cc(C)ccc2C)OCNC12CCC(OC)CC2
InChIInChI=1S/C21H29NO5/c1-5-25-20(23)27-19-18(17-12-14(2)6-7-15(17)3)26-13-22-21(19)10-8-16(24-4)9-11-21/h6-7,12,16,22H,5,8-11,13H2,1-4H3
InChIKeyUHMDJGHUWUBBFJ-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.05
Rot. Bonds4

About [4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] ethyl carbonate

[4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] ethyl carbonate (PubChem CID 71079165) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is [4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] ethyl carbonate.

Molecular Properties

Compound Name[4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] ethyl carbonate
PubChem CID71079165
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name[4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2cc(C)ccc2C)OCNC12CCC(OC)CC2
InChIInChI=1S/C21H29NO5/c1-5-25-20(23)27-19-18(17-12-14(2)6-7-15(17)3)26-13-22-21(19)10-8-16(24-4)9-11-21/h6-7,12,16,22H,5,8-11,13H2,1-4H3
InChIKeyUHMDJGHUWUBBFJ-UHFFFAOYSA-N
XLogP4.05
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] ethyl carbonate?
The IUPAC name of [4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] ethyl carbonate (CID 71079165) is [4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] ethyl carbonate.
What is the SMILES notation for [4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] ethyl carbonate?
The canonical SMILES for [4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] ethyl carbonate is CCOC(=O)OC1=C(c2cc(C)ccc2C)OCNC12CCC(OC)CC2.
What is the InChIKey of [4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] ethyl carbonate?
The InChIKey is UHMDJGHUWUBBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5/c1-5-25-20(23)27-19-18(17-12-14(2)6-7-15(17)3)26-13-22-21(19)10-8-16(24-4)9-11-21/h6-7,12,16,22H,5,8-11,13H2,1-4H3.
What are the key properties of [4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] ethyl carbonate?
[4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] ethyl carbonate has a molecular weight of 375.47 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] ethyl carbonate is sourced from PubChem (CID 71079165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).