methyl (2S)-1-(4-bromophenyl)-4-(4-methylpent-3-enyl)-3,6-dihydro-2H-pyridine-2-carboxylate

C19H24BrNO2 — CID 162412199

IUPACmethyl (2S)-1-(4-bromophenyl)-4-(4-methylpent-3-enyl)-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(CCC=C(C)C)=CCN1c1ccc(Br)cc1
InChIInChI=1S/C19H24BrNO2/c1-14(2)5-4-6-15-11-12-21(18(13-15)19(22)23-3)17-9-7-16(20)8-10-17/h5,7-11,18H,4,6,12-13H2,1-3H3/t18-/m0/s1
InChIKeyNDPSVMIJIRODRW-SFHVURJKSA-N
MW378.31 g/mol
LogP4.87
Rot. Bonds5

About methyl (2S)-1-(4-bromophenyl)-4-(4-methylpent-3-enyl)-3,6-dihydro-2H-pyridine-2-carboxylate

methyl (2S)-1-(4-bromophenyl)-4-(4-methylpent-3-enyl)-3,6-dihydro-2H-pyridine-2-carboxylate (PubChem CID 162412199) has the molecular formula C19H24BrNO2 and a molecular weight of 378.31 g/mol. Its IUPAC name is methyl (2S)-1-(4-bromophenyl)-4-(4-methylpent-3-enyl)-3,6-dihydro-2H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(4-bromophenyl)-4-(4-methylpent-3-enyl)-3,6-dihydro-2H-pyridine-2-carboxylate
PubChem CID162412199
Molecular FormulaC19H24BrNO2
Molecular Weight378.31 g/mol
Exact Mass377.10
IUPAC Namemethyl (2S)-1-(4-bromophenyl)-4-(4-methylpent-3-enyl)-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(CCC=C(C)C)=CCN1c1ccc(Br)cc1
InChIInChI=1S/C19H24BrNO2/c1-14(2)5-4-6-15-11-12-21(18(13-15)19(22)23-3)17-9-7-16(20)8-10-17/h5,7-11,18H,4,6,12-13H2,1-3H3/t18-/m0/s1
InChIKeyNDPSVMIJIRODRW-SFHVURJKSA-N
XLogP4.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(4-bromoanilino)-2-phenylacetate
CID 60647728
Methyl 2-(4-bromoanilino)-2-(3,5-dimethylphenyl)acetate
CID 61651117
methyl 2-(4-bromophenyl)-2-(N-methylanilino)pent-4-enoate
CID 146169613
ethyl (2S)-1-(3-bromophenyl)-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 162411911
methyl (2S)-1-(4-bromophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6-dihydro-2H-pyridine-2-carboxylate
CID 162412198
methyl (2S)-1-(4-bromophenyl)-4,5-bis(propanoyloxymethyl)-3,6-dihydro-2H-pyridine-2-carboxylate
CID 162412200
methyl 2-(4-bromo-N-methylanilino)-2-phenylacetate
CID 162419710
Methyl 2-(4-bromo-2-fluoroanilino)hexanoate
CID 103232851
Methyl 2-(4-bromo-2,5-difluoroanilino)hexanoate
CID 107613431
Methyl 2-(4-bromo-3-fluoroanilino)hexanoate
CID 113794325
Methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carboxylate
CID 115538322
2-(4-Bromo-phenylamino)-3-phenyl-propionic acid tert-butyl ester
CID 20779316

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(4-bromophenyl)-4-(4-methylpent-3-enyl)-3,6-dihydro-2H-pyridine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(4-bromophenyl)-4-(4-methylpent-3-enyl)-3,6-dihydro-2H-pyridine-2-carboxylate (CID 162412199) is methyl (2S)-1-(4-bromophenyl)-4-(4-methylpent-3-enyl)-3,6-dihydro-2H-pyridine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(4-bromophenyl)-4-(4-methylpent-3-enyl)-3,6-dihydro-2H-pyridine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(4-bromophenyl)-4-(4-methylpent-3-enyl)-3,6-dihydro-2H-pyridine-2-carboxylate is COC(=O)[C@@H]1CC(CCC=C(C)C)=CCN1c1ccc(Br)cc1.
What is the InChIKey of methyl (2S)-1-(4-bromophenyl)-4-(4-methylpent-3-enyl)-3,6-dihydro-2H-pyridine-2-carboxylate?
The InChIKey is NDPSVMIJIRODRW-SFHVURJKSA-N. The full InChI is InChI=1S/C19H24BrNO2/c1-14(2)5-4-6-15-11-12-21(18(13-15)19(22)23-3)17-9-7-16(20)8-10-17/h5,7-11,18H,4,6,12-13H2,1-3H3/t18-/m0/s1.
What are the key properties of methyl (2S)-1-(4-bromophenyl)-4-(4-methylpent-3-enyl)-3,6-dihydro-2H-pyridine-2-carboxylate?
methyl (2S)-1-(4-bromophenyl)-4-(4-methylpent-3-enyl)-3,6-dihydro-2H-pyridine-2-carboxylate has a molecular weight of 378.31 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(4-bromophenyl)-4-(4-methylpent-3-enyl)-3,6-dihydro-2H-pyridine-2-carboxylate is sourced from PubChem (CID 162412199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).