ethyl (1R,4S,5S)-5-(3,4-dichlorophenyl)-2,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-4-carboxylate

C18H21Cl2NO3 — CID 91327697

IUPACethyl (1R,4S,5S)-5-(3,4-dichlorophenyl)-2,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-4-carboxylate
SMILESCCOC(=O)[C@]1(C)C(=O)N(C)[C@@H]2CC[C@@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C18H21Cl2NO3/c1-4-24-16(23)17(2)15(22)21(3)12-7-8-18(17,10-12)11-5-6-13(19)14(20)9-11/h5-6,9,12H,4,7-8,10H2,1-3H3/t12-,17+,18+/m1/s1
InChIKeyUOQKJZJUWSDLMJ-UUWFMWQGSA-N
MW370.28 g/mol
LogP3.83
Rot. Bonds3

About ethyl (1R,4S,5S)-5-(3,4-dichlorophenyl)-2,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-4-carboxylate

ethyl (1R,4S,5S)-5-(3,4-dichlorophenyl)-2,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-4-carboxylate (PubChem CID 91327697) has the molecular formula C18H21Cl2NO3 and a molecular weight of 370.28 g/mol. Its IUPAC name is ethyl (1R,4S,5S)-5-(3,4-dichlorophenyl)-2,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-4-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4S,5S)-5-(3,4-dichlorophenyl)-2,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-4-carboxylate
PubChem CID91327697
Molecular FormulaC18H21Cl2NO3
Molecular Weight370.28 g/mol
Exact Mass369.09
IUPAC Nameethyl (1R,4S,5S)-5-(3,4-dichlorophenyl)-2,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-4-carboxylate
SMILESCCOC(=O)[C@]1(C)C(=O)N(C)[C@@H]2CC[C@@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C18H21Cl2NO3/c1-4-24-16(23)17(2)15(22)21(3)12-7-8-18(17,10-12)11-5-6-13(19)14(20)9-11/h5-6,9,12H,4,7-8,10H2,1-3H3/t12-,17+,18+/m1/s1
InChIKeyUOQKJZJUWSDLMJ-UUWFMWQGSA-N
XLogP3.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (1R,4S,5S)-5-(3,4-dichlorophenyl)-2,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-(3,4-dichlorophenyl)cyclopropane-1-carboxylate
CID 105426581
ethyl 1-(3,4-dichlorophenyl)-2-oxocyclohexane-1-carboxylate
CID 58954927
tert-butyl (1S,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane-2-carboxylate
CID 71011128
ethyl 2-(3,4-dichlorophenyl)-3,3-dimethyloxirane-2-carboxylate
CID 10517514
ethyl (1R,5R,6R)-6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate
CID 90874843
ethyl 4-(3,4-dichlorophenyl)-4-hydroxy-2-propan-2-ylpyrrolidine-1-carboxylate
CID 154170184
1-(3,4-dichlorophenyl)-3-ethylcyclopentan-1-amine
CID 64514572
ethyl N-[1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylcarbamate
CID 175308181
3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5,5-difluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
CID 70833208
diethyl (4R)-4-(4-chlorophenyl)oxetane-2,2-dicarboxylate
CID 135025934
ethyl 4-(4-cyclopropylphenyl)-1-methylpiperidine-4-carboxylate;hydrochloride
CID 3076324
ethyl 1-(4-chloro-3-fluorophenyl)-2-oxocyclohexane-1-carboxylate
CID 69305621

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4S,5S)-5-(3,4-dichlorophenyl)-2,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-4-carboxylate?
The IUPAC name of ethyl (1R,4S,5S)-5-(3,4-dichlorophenyl)-2,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-4-carboxylate (CID 91327697) is ethyl (1R,4S,5S)-5-(3,4-dichlorophenyl)-2,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-4-carboxylate.
What is the SMILES notation for ethyl (1R,4S,5S)-5-(3,4-dichlorophenyl)-2,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-4-carboxylate?
The canonical SMILES for ethyl (1R,4S,5S)-5-(3,4-dichlorophenyl)-2,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-4-carboxylate is CCOC(=O)[C@]1(C)C(=O)N(C)[C@@H]2CC[C@@]1(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of ethyl (1R,4S,5S)-5-(3,4-dichlorophenyl)-2,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-4-carboxylate?
The InChIKey is UOQKJZJUWSDLMJ-UUWFMWQGSA-N. The full InChI is InChI=1S/C18H21Cl2NO3/c1-4-24-16(23)17(2)15(22)21(3)12-7-8-18(17,10-12)11-5-6-13(19)14(20)9-11/h5-6,9,12H,4,7-8,10H2,1-3H3/t12-,17+,18+/m1/s1.
What are the key properties of ethyl (1R,4S,5S)-5-(3,4-dichlorophenyl)-2,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-4-carboxylate?
ethyl (1R,4S,5S)-5-(3,4-dichlorophenyl)-2,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-4-carboxylate has a molecular weight of 370.28 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4S,5S)-5-(3,4-dichlorophenyl)-2,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-4-carboxylate is sourced from PubChem (CID 91327697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).