ethyl 2,3,4,5,6,7-hexahydroazocine-4-carboxylate

C10H17NO2 — CID 57283351

IUPACethyl 2,3,4,5,6,7-hexahydroazocine-4-carboxylate
SMILESCCOC(=O)C1CCC/C=N\CC1
InChIInChI=1S/C10H17NO2/c1-2-13-10(12)9-5-3-4-7-11-8-6-9/h7,9H,2-6,8H2,1H3/b11-7-
InChIKeyKBOAXMWJILXNFK-XFFZJAGNSA-N
MW183.25 g/mol
LogP1.81
Rot. Bonds2

About ethyl 2,3,4,5,6,7-hexahydroazocine-4-carboxylate

ethyl 2,3,4,5,6,7-hexahydroazocine-4-carboxylate (PubChem CID 57283351) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is ethyl 2,3,4,5,6,7-hexahydroazocine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,3,4,5,6,7-hexahydroazocine-4-carboxylate
PubChem CID57283351
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nameethyl 2,3,4,5,6,7-hexahydroazocine-4-carboxylate
SMILESCCOC(=O)C1CCC/C=N\CC1
InChIInChI=1S/C10H17NO2/c1-2-13-10(12)9-5-3-4-7-11-8-6-9/h7,9H,2-6,8H2,1H3/b11-7-
InChIKeyKBOAXMWJILXNFK-XFFZJAGNSA-N
XLogP1.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 6-oxo-3,4,5,7-tetrahydro-2H-azocine-4-carboxylate
CID 57088496
Ethyl 2-[5-(2-ethoxycarbonylhexylideneamino)pentyliminomethyl]hexanoate
CID 88610216
Ethyl 5-methyl-3-(methyliminomethyl)hexanoate
CID 123267067
ethyl (3R)-3-[(2-carbamoylbutylideneamino)methyl]hexanoate
CID 134580601
Ethyl 3-(5,5-dimethyl-3,4-dihydropyrrol-3-yl)propanoate
CID 140031828
ethyl 3,4,5,6-tetrahydro-2H-azepine-4-carboxylate
CID 140519301
Methyl 1-azacyclotetradecene-4-carboxylate
CID 140966957
Ethyl 1-azacyclononadecene-4-carboxylate
CID 141162494
ethyl 3,4,5,6-tetrahydro-2H-azepine-3-carboxylate
CID 141324887
ethyl (3S)-5-methyl-3-(methyliminomethyl)hexanoate
CID 144277681
Ethyl 1-azacyclopentadecene-3-carboxylate
CID 175216508

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,4,5,6,7-hexahydroazocine-4-carboxylate?
The IUPAC name of ethyl 2,3,4,5,6,7-hexahydroazocine-4-carboxylate (CID 57283351) is ethyl 2,3,4,5,6,7-hexahydroazocine-4-carboxylate.
What is the SMILES notation for ethyl 2,3,4,5,6,7-hexahydroazocine-4-carboxylate?
The canonical SMILES for ethyl 2,3,4,5,6,7-hexahydroazocine-4-carboxylate is CCOC(=O)C1CCC/C=N\CC1.
What is the InChIKey of ethyl 2,3,4,5,6,7-hexahydroazocine-4-carboxylate?
The InChIKey is KBOAXMWJILXNFK-XFFZJAGNSA-N. The full InChI is InChI=1S/C10H17NO2/c1-2-13-10(12)9-5-3-4-7-11-8-6-9/h7,9H,2-6,8H2,1H3/b11-7-.
What are the key properties of ethyl 2,3,4,5,6,7-hexahydroazocine-4-carboxylate?
ethyl 2,3,4,5,6,7-hexahydroazocine-4-carboxylate has a molecular weight of 183.25 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,4,5,6,7-hexahydroazocine-4-carboxylate is sourced from PubChem (CID 57283351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).