ethyl 1-oxa-2,3-diazacyclononadecane-4-carboxylate

C19H38N2O3 — CID 141162487

IUPACethyl 1-oxa-2,3-diazacyclononadecane-4-carboxylate
SMILESCCOC(=O)C1CCCCCCCCCCCCCCCONN1
InChIInChI=1S/C19H38N2O3/c1-2-23-19(22)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-24-21-20-18/h18,20-21H,2-17H2,1H3
InChIKeyNSNZROGCDXWQSA-UHFFFAOYSA-N
MW342.52 g/mol
LogP4.42
Rot. Bonds2

About ethyl 1-oxa-2,3-diazacyclononadecane-4-carboxylate

ethyl 1-oxa-2,3-diazacyclononadecane-4-carboxylate (PubChem CID 141162487) has the molecular formula C19H38N2O3 and a molecular weight of 342.52 g/mol. Its IUPAC name is ethyl 1-oxa-2,3-diazacyclononadecane-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-oxa-2,3-diazacyclononadecane-4-carboxylate
PubChem CID141162487
Molecular FormulaC19H38N2O3
Molecular Weight342.52 g/mol
Exact Mass342.29
IUPAC Nameethyl 1-oxa-2,3-diazacyclononadecane-4-carboxylate
SMILESCCOC(=O)C1CCCCCCCCCCCCCCCONN1
InChIInChI=1S/C19H38N2O3/c1-2-23-19(22)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-24-21-20-18/h18,20-21H,2-17H2,1H3
InChIKeyNSNZROGCDXWQSA-UHFFFAOYSA-N
XLogP4.42
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.52
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-oxa-2,3-diazacyclononadecane-4-carboxylate?
The IUPAC name of ethyl 1-oxa-2,3-diazacyclononadecane-4-carboxylate (CID 141162487) is ethyl 1-oxa-2,3-diazacyclononadecane-4-carboxylate.
What is the SMILES notation for ethyl 1-oxa-2,3-diazacyclononadecane-4-carboxylate?
The canonical SMILES for ethyl 1-oxa-2,3-diazacyclononadecane-4-carboxylate is CCOC(=O)C1CCCCCCCCCCCCCCCONN1.
What is the InChIKey of ethyl 1-oxa-2,3-diazacyclononadecane-4-carboxylate?
The InChIKey is NSNZROGCDXWQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N2O3/c1-2-23-19(22)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-24-21-20-18/h18,20-21H,2-17H2,1H3.
What are the key properties of ethyl 1-oxa-2,3-diazacyclononadecane-4-carboxylate?
ethyl 1-oxa-2,3-diazacyclononadecane-4-carboxylate has a molecular weight of 342.52 g/mol, XLogP of 4.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-oxa-2,3-diazacyclononadecane-4-carboxylate is sourced from PubChem (CID 141162487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).