ethyl 1-azacyclononadecene-4-carboxylate

C21H39NO2 — CID 141162494

IUPACethyl 1-azacyclononadecene-4-carboxylate
SMILESCCOC(=O)C1C/C=N\CCCCCCCCCCCCCCC1
InChIInChI=1S/C21H39NO2/c1-2-24-21(23)20-16-14-12-10-8-6-4-3-5-7-9-11-13-15-18-22-19-17-20/h19-20H,2-18H2,1H3/b22-19-
InChIKeyBXLHMAAGIPASDZ-QOCHGBHMSA-N
MW337.55 g/mol
LogP6.10
Rot. Bonds2

About ethyl 1-azacyclononadecene-4-carboxylate

ethyl 1-azacyclononadecene-4-carboxylate (PubChem CID 141162494) has the molecular formula C21H39NO2 and a molecular weight of 337.55 g/mol. Its IUPAC name is ethyl 1-azacyclononadecene-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-azacyclononadecene-4-carboxylate
PubChem CID141162494
Molecular FormulaC21H39NO2
Molecular Weight337.55 g/mol
Exact Mass337.30
IUPAC Nameethyl 1-azacyclononadecene-4-carboxylate
SMILESCCOC(=O)C1C/C=N\CCCCCCCCCCCCCCC1
InChIInChI=1S/C21H39NO2/c1-2-24-21(23)20-16-14-12-10-8-6-4-3-5-7-9-11-13-15-18-22-19-17-20/h19-20H,2-18H2,1H3/b22-19-
InChIKeyBXLHMAAGIPASDZ-QOCHGBHMSA-N
XLogP6.10
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.55
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 57283351
methyl (2R)-6-[(2R)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate
CID 59908790
methyl (2S)-6-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)-2-methylhexanoate
CID 59908798
methyl (2R)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate
CID 59924275
methyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate
CID 59924279
methyl (2S)-6-[(2R)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate
CID 59924294
Ethyl 2-[8-(2-ethoxycarbonyldodecylideneamino)octyliminomethyl]dodecanoate
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Ethyl 2-[5-(2-ethoxycarbonylhexylideneamino)pentyliminomethyl]hexanoate
CID 88610216
4-Methyl-1-oxa-6-azacyclohexadec-5-ene-15-carbaldehyde
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-azacyclononadecene-4-carboxylate?
The IUPAC name of ethyl 1-azacyclononadecene-4-carboxylate (CID 141162494) is ethyl 1-azacyclononadecene-4-carboxylate.
What is the SMILES notation for ethyl 1-azacyclononadecene-4-carboxylate?
The canonical SMILES for ethyl 1-azacyclononadecene-4-carboxylate is CCOC(=O)C1C/C=N\CCCCCCCCCCCCCCC1.
What is the InChIKey of ethyl 1-azacyclononadecene-4-carboxylate?
The InChIKey is BXLHMAAGIPASDZ-QOCHGBHMSA-N. The full InChI is InChI=1S/C21H39NO2/c1-2-24-21(23)20-16-14-12-10-8-6-4-3-5-7-9-11-13-15-18-22-19-17-20/h19-20H,2-18H2,1H3/b22-19-.
What are the key properties of ethyl 1-azacyclononadecene-4-carboxylate?
ethyl 1-azacyclononadecene-4-carboxylate has a molecular weight of 337.55 g/mol, XLogP of 6.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-azacyclononadecene-4-carboxylate is sourced from PubChem (CID 141162494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).