methyl (3R,4S,5E)-1-benzyl-3-chloro-2,3,4,7,8,9-hexahydroazonine-4-carboxylate

C17H22ClNO2 — CID 166441648

IUPACmethyl (3R,4S,5E)-1-benzyl-3-chloro-2,3,4,7,8,9-hexahydroazonine-4-carboxylate
SMILESCOC(=O)[C@@H]1/C=C/CCCN(Cc2ccccc2)C[C@@H]1Cl
InChIInChI=1S/C17H22ClNO2/c1-21-17(20)15-10-6-3-7-11-19(13-16(15)18)12-14-8-4-2-5-9-14/h2,4-6,8-10,15-16H,3,7,11-13H2,1H3/b10-6+/t15-,16+/m1/s1
InChIKeyQGXODRYXFCRYHY-ZLAMNEIASA-N
MW307.82 g/mol
LogP3.24
Rot. Bonds3

About methyl (3R,4S,5E)-1-benzyl-3-chloro-2,3,4,7,8,9-hexahydroazonine-4-carboxylate

methyl (3R,4S,5E)-1-benzyl-3-chloro-2,3,4,7,8,9-hexahydroazonine-4-carboxylate (PubChem CID 166441648) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is methyl (3R,4S,5E)-1-benzyl-3-chloro-2,3,4,7,8,9-hexahydroazonine-4-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S,5E)-1-benzyl-3-chloro-2,3,4,7,8,9-hexahydroazonine-4-carboxylate
PubChem CID166441648
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Namemethyl (3R,4S,5E)-1-benzyl-3-chloro-2,3,4,7,8,9-hexahydroazonine-4-carboxylate
SMILESCOC(=O)[C@@H]1/C=C/CCCN(Cc2ccccc2)C[C@@H]1Cl
InChIInChI=1S/C17H22ClNO2/c1-21-17(20)15-10-6-3-7-11-19(13-16(15)18)12-14-8-4-2-5-9-14/h2,4-6,8-10,15-16H,3,7,11-13H2,1H3/b10-6+/t15-,16+/m1/s1
InChIKeyQGXODRYXFCRYHY-ZLAMNEIASA-N
XLogP3.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.24
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 methyl (3R,4S,5E)-1-benzyl-3-chloro-2,3,4,7,8,9-hexahydroazonine-4-carboxylate with MolForge

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Related Compounds

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Methyl 4-[(4-fluorophenyl)methyl-prop-2-enylamino]butanoate
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Methyl 1-benzyl-3-fluoropiperidine-4-carboxylate
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CID 67423853

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S,5E)-1-benzyl-3-chloro-2,3,4,7,8,9-hexahydroazonine-4-carboxylate?
The IUPAC name of methyl (3R,4S,5E)-1-benzyl-3-chloro-2,3,4,7,8,9-hexahydroazonine-4-carboxylate (CID 166441648) is methyl (3R,4S,5E)-1-benzyl-3-chloro-2,3,4,7,8,9-hexahydroazonine-4-carboxylate.
What is the SMILES notation for methyl (3R,4S,5E)-1-benzyl-3-chloro-2,3,4,7,8,9-hexahydroazonine-4-carboxylate?
The canonical SMILES for methyl (3R,4S,5E)-1-benzyl-3-chloro-2,3,4,7,8,9-hexahydroazonine-4-carboxylate is COC(=O)[C@@H]1/C=C/CCCN(Cc2ccccc2)C[C@@H]1Cl.
What is the InChIKey of methyl (3R,4S,5E)-1-benzyl-3-chloro-2,3,4,7,8,9-hexahydroazonine-4-carboxylate?
The InChIKey is QGXODRYXFCRYHY-ZLAMNEIASA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-21-17(20)15-10-6-3-7-11-19(13-16(15)18)12-14-8-4-2-5-9-14/h2,4-6,8-10,15-16H,3,7,11-13H2,1H3/b10-6+/t15-,16+/m1/s1.
What are the key properties of methyl (3R,4S,5E)-1-benzyl-3-chloro-2,3,4,7,8,9-hexahydroazonine-4-carboxylate?
methyl (3R,4S,5E)-1-benzyl-3-chloro-2,3,4,7,8,9-hexahydroazonine-4-carboxylate has a molecular weight of 307.82 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S,5E)-1-benzyl-3-chloro-2,3,4,7,8,9-hexahydroazonine-4-carboxylate is sourced from PubChem (CID 166441648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).