methyl (2S)-1-(4-bromophenyl)-4,5-bis(propanoyloxymethyl)-3,6-dihydro-2H-pyridine-2-carboxylate

C21H26BrNO6 — CID 162412200

IUPACmethyl (2S)-1-(4-bromophenyl)-4,5-bis(propanoyloxymethyl)-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESCCC(=O)OCC1=C(COC(=O)CC)CN(c2ccc(Br)cc2)[C@H](C(=O)OC)C1
InChIInChI=1S/C21H26BrNO6/c1-4-19(24)28-12-14-10-18(21(26)27-3)23(17-8-6-16(22)7-9-17)11-15(14)13-29-20(25)5-2/h6-9,18H,4-5,10-13H2,1-3H3/t18-/m0/s1
InChIKeyOZYRDGGTARZNTP-SFHVURJKSA-N
MW468.34 g/mol
LogP3.40
Rot. Bonds8

About methyl (2S)-1-(4-bromophenyl)-4,5-bis(propanoyloxymethyl)-3,6-dihydro-2H-pyridine-2-carboxylate

methyl (2S)-1-(4-bromophenyl)-4,5-bis(propanoyloxymethyl)-3,6-dihydro-2H-pyridine-2-carboxylate (PubChem CID 162412200) has the molecular formula C21H26BrNO6 and a molecular weight of 468.34 g/mol. Its IUPAC name is methyl (2S)-1-(4-bromophenyl)-4,5-bis(propanoyloxymethyl)-3,6-dihydro-2H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(4-bromophenyl)-4,5-bis(propanoyloxymethyl)-3,6-dihydro-2H-pyridine-2-carboxylate
PubChem CID162412200
Molecular FormulaC21H26BrNO6
Molecular Weight468.34 g/mol
Exact Mass467.09
IUPAC Namemethyl (2S)-1-(4-bromophenyl)-4,5-bis(propanoyloxymethyl)-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESCCC(=O)OCC1=C(COC(=O)CC)CN(c2ccc(Br)cc2)[C@H](C(=O)OC)C1
InChIInChI=1S/C21H26BrNO6/c1-4-19(24)28-12-14-10-18(21(26)27-3)23(17-8-6-16(22)7-9-17)11-15(14)13-29-20(25)5-2/h6-9,18H,4-5,10-13H2,1-3H3/t18-/m0/s1
InChIKeyOZYRDGGTARZNTP-SFHVURJKSA-N
XLogP3.40
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-acetyl-1-(4-bromophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate
CID 44551352
Diethyl 1-(4-bromophenyl)azepine-2,3-dicarboxylate
CID 101802127
ethyl (2S)-1-(3-bromophenyl)-4,5-dimethyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 162411911
methyl (2S)-1-(4-bromophenyl)-4-(4-methylpent-3-enyl)-3,6-dihydro-2H-pyridine-2-carboxylate
CID 162412199
ethyl (2S)-2-(N-[2-[(2S)-2-amino-3-methylbutanoyl]oxy-2-oxoethyl]-4-bromoanilino)-4-methylpentanoate
CID 57173020
2-(4-bromo-N-(3-ethoxy-3-oxopropyl)anilino)butanoic acid
CID 67937167
2-methylpropyl 2-(N-acetyl-4-bromoanilino)butanoate
CID 70029519
butyl 2-(N-acetyl-4-bromoanilino)butanoate
CID 70133170
2-(4-bromo-N-methylanilino)ethyl 2-methylprop-2-enoate
CID 139715325
Methyl 1-(4-bromophenyl)piperidine-2-carboxylate
CID 171846141
Triethyl 1-(4-bromophenyl)-4-oxopyridine-2,3,5-tricarboxylate
CID 175188231
Tert-butyl 1-(4-bromophenyl)piperidine-2-carboxylate
CID 175861309

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(4-bromophenyl)-4,5-bis(propanoyloxymethyl)-3,6-dihydro-2H-pyridine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(4-bromophenyl)-4,5-bis(propanoyloxymethyl)-3,6-dihydro-2H-pyridine-2-carboxylate (CID 162412200) is methyl (2S)-1-(4-bromophenyl)-4,5-bis(propanoyloxymethyl)-3,6-dihydro-2H-pyridine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(4-bromophenyl)-4,5-bis(propanoyloxymethyl)-3,6-dihydro-2H-pyridine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(4-bromophenyl)-4,5-bis(propanoyloxymethyl)-3,6-dihydro-2H-pyridine-2-carboxylate is CCC(=O)OCC1=C(COC(=O)CC)CN(c2ccc(Br)cc2)[C@H](C(=O)OC)C1.
What is the InChIKey of methyl (2S)-1-(4-bromophenyl)-4,5-bis(propanoyloxymethyl)-3,6-dihydro-2H-pyridine-2-carboxylate?
The InChIKey is OZYRDGGTARZNTP-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26BrNO6/c1-4-19(24)28-12-14-10-18(21(26)27-3)23(17-8-6-16(22)7-9-17)11-15(14)13-29-20(25)5-2/h6-9,18H,4-5,10-13H2,1-3H3/t18-/m0/s1.
What are the key properties of methyl (2S)-1-(4-bromophenyl)-4,5-bis(propanoyloxymethyl)-3,6-dihydro-2H-pyridine-2-carboxylate?
methyl (2S)-1-(4-bromophenyl)-4,5-bis(propanoyloxymethyl)-3,6-dihydro-2H-pyridine-2-carboxylate has a molecular weight of 468.34 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(4-bromophenyl)-4,5-bis(propanoyloxymethyl)-3,6-dihydro-2H-pyridine-2-carboxylate is sourced from PubChem (CID 162412200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).