ethyl (2S)-1-(3-bromophenyl)-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate

C16H20BrNO2 — CID 162411911

IUPACethyl (2S)-1-(3-bromophenyl)-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC(C)=C(C)CN1c1cccc(Br)c1
InChIInChI=1S/C16H20BrNO2/c1-4-20-16(19)15-8-11(2)12(3)10-18(15)14-7-5-6-13(17)9-14/h5-7,9,15H,4,8,10H2,1-3H3/t15-/m0/s1
InChIKeyKTFBEZNIDRGSCD-HNNXBMFYSA-N
MW338.25 g/mol
LogP3.93
Rot. Bonds3

About ethyl (2S)-1-(3-bromophenyl)-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate

ethyl (2S)-1-(3-bromophenyl)-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate (PubChem CID 162411911) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is ethyl (2S)-1-(3-bromophenyl)-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-(3-bromophenyl)-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate
PubChem CID162411911
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Nameethyl (2S)-1-(3-bromophenyl)-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC(C)=C(C)CN1c1cccc(Br)c1
InChIInChI=1S/C16H20BrNO2/c1-4-20-16(19)15-8-11(2)12(3)10-18(15)14-7-5-6-13(17)9-14/h5-7,9,15H,4,8,10H2,1-3H3/t15-/m0/s1
InChIKeyKTFBEZNIDRGSCD-HNNXBMFYSA-N
XLogP3.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2S)-1-(3-bromophenyl)-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-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

Methyl 2-[(3-bromophenyl)amino]propanoate
CID 5014346
Ethyl 2-((3-bromophenyl)amino)acetate
CID 302657
carbon dioxide;propan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]-3-methylbutanoate
CID 158775768
propan-2-yl 2-[2-bromo-N-(2,2,2-trifluoroethyl)anilino]-3-methylbutanoate
CID 158775769
3-[2-(3-bromo-N-(4-fluoro-2-methylidenebutanoyl)anilino)ethoxy]propyl acetate
CID 166976808
tert-butyl 2-[N-[(2-bromophenyl)methyl]anilino]propanoate
CID 85810254
Ethyl 2-(4-bromoanilino)-4-oxopentanoate
CID 135001032
Ethyl 2-[(4-bromophenyl)amino]-3,4-dimethylpent-3-enoate
CID 139086962
methyl (2S)-1-(4-bromophenyl)-4-(4-methylpent-3-enyl)-3,6-dihydro-2H-pyridine-2-carboxylate
CID 162412199
methyl (2S)-1-(4-bromophenyl)-4,5-bis(propanoyloxymethyl)-3,6-dihydro-2H-pyridine-2-carboxylate
CID 162412200
Ethyl 2-(5-bromo-2-fluoroanilino)propanoate
CID 61724353
Ethyl 2-(5-bromo-2-fluoroanilino)butanoate
CID 64668354

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-(3-bromophenyl)-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-(3-bromophenyl)-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate (CID 162411911) is ethyl (2S)-1-(3-bromophenyl)-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-(3-bromophenyl)-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-(3-bromophenyl)-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate is CCOC(=O)[C@@H]1CC(C)=C(C)CN1c1cccc(Br)c1.
What is the InChIKey of ethyl (2S)-1-(3-bromophenyl)-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The InChIKey is KTFBEZNIDRGSCD-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c1-4-20-16(19)15-8-11(2)12(3)10-18(15)14-7-5-6-13(17)9-14/h5-7,9,15H,4,8,10H2,1-3H3/t15-/m0/s1.
What are the key properties of ethyl (2S)-1-(3-bromophenyl)-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate?
ethyl (2S)-1-(3-bromophenyl)-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate has a molecular weight of 338.25 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-(3-bromophenyl)-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate is sourced from PubChem (CID 162411911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).