ethyl (5E,7S,8S)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate

C18H22ClNO3 — CID 11013100

IUPACethyl (5E,7S,8S)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
SMILESCCOC(=O)[C@@H]1/C=C/CCCN(Cc2ccccc2)C(=O)[C@H]1Cl
InChIInChI=1S/C18H22ClNO3/c1-2-23-18(22)15-11-7-4-8-12-20(17(21)16(15)19)13-14-9-5-3-6-10-14/h3,5-7,9-11,15-16H,2,4,8,12-13H2,1H3/b11-7+/t15-,16+/m1/s1
InChIKeyJBUANIGDZTWLON-KBSQKKJPSA-N
MW335.83 g/mol
LogP3.15
Rot. Bonds4

About ethyl (5E,7S,8S)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate

ethyl (5E,7S,8S)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate (PubChem CID 11013100) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is ethyl (5E,7S,8S)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate.

Molecular Properties

Compound Nameethyl (5E,7S,8S)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
PubChem CID11013100
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Nameethyl (5E,7S,8S)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
SMILESCCOC(=O)[C@@H]1/C=C/CCCN(Cc2ccccc2)C(=O)[C@H]1Cl
InChIInChI=1S/C18H22ClNO3/c1-2-23-18(22)15-11-7-4-8-12-20(17(21)16(15)19)13-14-9-5-3-6-10-14/h3,5-7,9-11,15-16H,2,4,8,12-13H2,1H3/b11-7+/t15-,16+/m1/s1
InChIKeyJBUANIGDZTWLON-KBSQKKJPSA-N
XLogP3.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (5E,7S,8S)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate with MolForge

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Related Compounds

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CID 11808587
methyl (3R,4S,5E)-1-benzyl-3-chloro-2,3,4,7,8,9-hexahydroazonine-4-carboxylate
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CID 60660939
Ethyl 4-[(2,4-difluorophenyl)methyl-methylamino]-4-oxobutanoate
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Ethyl 4-[(3,4-difluorophenyl)methyl-methylamino]-4-oxobutanoate
CID 60729641
Methyl 4-[(4-fluorophenyl)methyl-pentylamino]-3-methyl-4-oxobutanoate
CID 71853409
methyl (3S)-4-[(4-fluorophenyl)methyl-pentylamino]-3-methyl-4-oxobutanoate
CID 97027565

Frequently Asked Questions

What is the IUPAC name of ethyl (5E,7S,8S)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate?
The IUPAC name of ethyl (5E,7S,8S)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate (CID 11013100) is ethyl (5E,7S,8S)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate.
What is the SMILES notation for ethyl (5E,7S,8S)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate?
The canonical SMILES for ethyl (5E,7S,8S)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate is CCOC(=O)[C@@H]1/C=C/CCCN(Cc2ccccc2)C(=O)[C@H]1Cl.
What is the InChIKey of ethyl (5E,7S,8S)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate?
The InChIKey is JBUANIGDZTWLON-KBSQKKJPSA-N. The full InChI is InChI=1S/C18H22ClNO3/c1-2-23-18(22)15-11-7-4-8-12-20(17(21)16(15)19)13-14-9-5-3-6-10-14/h3,5-7,9-11,15-16H,2,4,8,12-13H2,1H3/b11-7+/t15-,16+/m1/s1.
What are the key properties of ethyl (5E,7S,8S)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate?
ethyl (5E,7S,8S)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate has a molecular weight of 335.83 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E,7S,8S)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate is sourced from PubChem (CID 11013100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).