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

C17H20ClNO3 — CID 122227063

IUPACmethyl (5E,7S,8R)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
SMILESCOC(=O)[C@@H]1/C=C/CCCN(Cc2ccccc2)C(=O)[C@@H]1Cl
InChIInChI=1S/C17H20ClNO3/c1-22-17(21)14-10-6-3-7-11-19(16(20)15(14)18)12-13-8-4-2-5-9-13/h2,4-6,8-10,14-15H,3,7,11-12H2,1H3/b10-6+/t14-,15-/m1/s1
InChIKeyZWBQYEGVFGKYRT-ILJFBXALSA-N
MW321.80 g/mol
LogP2.76
Rot. Bonds3

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

methyl (5E,7S,8R)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate (PubChem CID 122227063) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is methyl (5E,7S,8R)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate.

Molecular Properties

Compound Namemethyl (5E,7S,8R)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
PubChem CID122227063
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Namemethyl (5E,7S,8R)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
SMILESCOC(=O)[C@@H]1/C=C/CCCN(Cc2ccccc2)C(=O)[C@@H]1Cl
InChIInChI=1S/C17H20ClNO3/c1-22-17(21)14-10-6-3-7-11-19(16(20)15(14)18)12-13-8-4-2-5-9-13/h2,4-6,8-10,14-15H,3,7,11-12H2,1H3/b10-6+/t14-,15-/m1/s1
InChIKeyZWBQYEGVFGKYRT-ILJFBXALSA-N
XLogP2.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.76
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 (5E,7S,8R)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3S)-4-[butyl-[(2-fluoro-5-methylphenyl)methyl]amino]-3-methyl-4-oxobutanoate
CID 59082310
(5E,8R)-1-benzyl-8-chloro-3,4,7,8-tetrahydro-2H-azonin-9-one
CID 10989127
1-Benzyl-3-chloro-4,4-dimethyl-5-propan-2-yloxypyrrolidin-2-one
CID 11808587
methyl (3R,4S,5E)-1-benzyl-3-chloro-2,3,4,7,8,9-hexahydroazonine-4-carboxylate
CID 166441648
Methyl 4-[(4-fluorophenyl)methyl-pentylamino]-3-methyl-4-oxobutanoate
CID 71853409
Methyl 4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate
CID 71920358
Methyl 4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutanoate
CID 94690934
Methyl 4-[(4-fluorophenyl)methyl-methylamino]-4-oxobutanoate
CID 94690936
methyl (3S)-4-[(4-fluorophenyl)methyl-pentylamino]-3-methyl-4-oxobutanoate
CID 97027565
methyl (3R)-4-[(4-fluorophenyl)methyl-pentylamino]-3-methyl-4-oxobutanoate
CID 97027566
methyl (3S)-4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate
CID 97086449
methyl (3R)-4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-4-oxobutanoate
CID 97086450

Frequently Asked Questions

What is the IUPAC name of methyl (5E,7S,8R)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate?
The IUPAC name of methyl (5E,7S,8R)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate (CID 122227063) is methyl (5E,7S,8R)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate.
What is the SMILES notation for methyl (5E,7S,8R)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate?
The canonical SMILES for methyl (5E,7S,8R)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate is COC(=O)[C@@H]1/C=C/CCCN(Cc2ccccc2)C(=O)[C@@H]1Cl.
What is the InChIKey of methyl (5E,7S,8R)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate?
The InChIKey is ZWBQYEGVFGKYRT-ILJFBXALSA-N. The full InChI is InChI=1S/C17H20ClNO3/c1-22-17(21)14-10-6-3-7-11-19(16(20)15(14)18)12-13-8-4-2-5-9-13/h2,4-6,8-10,14-15H,3,7,11-12H2,1H3/b10-6+/t14-,15-/m1/s1.
What are the key properties of methyl (5E,7S,8R)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate?
methyl (5E,7S,8R)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate has a molecular weight of 321.80 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E,7S,8R)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate is sourced from PubChem (CID 122227063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).