3-[2-methoxy-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenoxy]propyl N-tert-butylcarbamate

C23H34N2O5 — CID 25012597

IUPAC3-[2-methoxy-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenoxy]propyl N-tert-butylcarbamate
SMILESCOc1ccc(C2=NOC3(CCCCC3)C2)cc1OCCCOC(=O)NC(C)(C)C
InChIInChI=1S/C23H34N2O5/c1-22(2,3)24-21(26)29-14-8-13-28-20-15-17(9-10-19(20)27-4)18-16-23(30-25-18)11-6-5-7-12-23/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,24,26)
InChIKeySFEGLBARXRWYAB-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.82
Rot. Bonds7

About 3-[2-methoxy-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenoxy]propyl N-tert-butylcarbamate

3-[2-methoxy-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenoxy]propyl N-tert-butylcarbamate (PubChem CID 25012597) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is 3-[2-methoxy-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenoxy]propyl N-tert-butylcarbamate.

Molecular Properties

Compound Name3-[2-methoxy-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenoxy]propyl N-tert-butylcarbamate
PubChem CID25012597
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Name3-[2-methoxy-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenoxy]propyl N-tert-butylcarbamate
SMILESCOc1ccc(C2=NOC3(CCCCC3)C2)cc1OCCCOC(=O)NC(C)(C)C
InChIInChI=1S/C23H34N2O5/c1-22(2,3)24-21(26)29-14-8-13-28-20-15-17(9-10-19(20)27-4)18-16-23(30-25-18)11-6-5-7-12-23/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,24,26)
InChIKeySFEGLBARXRWYAB-UHFFFAOYSA-N
XLogP4.82
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenoxy]propyl N-tert-butylcarbamate?
The IUPAC name of 3-[2-methoxy-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenoxy]propyl N-tert-butylcarbamate (CID 25012597) is 3-[2-methoxy-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenoxy]propyl N-tert-butylcarbamate.
What is the SMILES notation for 3-[2-methoxy-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenoxy]propyl N-tert-butylcarbamate?
The canonical SMILES for 3-[2-methoxy-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenoxy]propyl N-tert-butylcarbamate is COc1ccc(C2=NOC3(CCCCC3)C2)cc1OCCCOC(=O)NC(C)(C)C.
What is the InChIKey of 3-[2-methoxy-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenoxy]propyl N-tert-butylcarbamate?
The InChIKey is SFEGLBARXRWYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O5/c1-22(2,3)24-21(26)29-14-8-13-28-20-15-17(9-10-19(20)27-4)18-16-23(30-25-18)11-6-5-7-12-23/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,24,26).
What are the key properties of 3-[2-methoxy-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenoxy]propyl N-tert-butylcarbamate?
3-[2-methoxy-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenoxy]propyl N-tert-butylcarbamate has a molecular weight of 418.53 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenoxy]propyl N-tert-butylcarbamate is sourced from PubChem (CID 25012597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).