[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate

C19H24BrNO3 — CID 7808467

IUPAC[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)OC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C19H24BrNO3/c1-13-6-4-7-14(2)21(13)19(23)15(3)24-18(22)11-10-16-8-5-9-17(20)12-16/h5,8-15H,4,6-7H2,1-3H3/b11-10+/t13-,14-,15-/m1/s1
InChIKeyNMGPTMNEQOGOAR-LXOSSIBGSA-N
MW394.31 g/mol
LogP4.18
Rot. Bonds4

About [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate

[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 7808467) has the molecular formula C19H24BrNO3 and a molecular weight of 394.31 g/mol. Its IUPAC name is [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID7808467
Molecular FormulaC19H24BrNO3
Molecular Weight394.31 g/mol
Exact Mass393.09
IUPAC Name[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)OC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C19H24BrNO3/c1-13-6-4-7-14(2)21(13)19(23)15(3)24-18(22)11-10-16-8-5-9-17(20)12-16/h5,8-15H,4,6-7H2,1-3H3/b11-10+/t13-,14-,15-/m1/s1
InChIKeyNMGPTMNEQOGOAR-LXOSSIBGSA-N
XLogP4.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808466
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7485953
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808462
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7786386
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284794
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882807
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882804
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663085
[1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 46629689
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852992
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate (CID 7808467) is [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate is C[C@@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)OC(=O)/C=C/c1cccc(Br)c1.
What is the InChIKey of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is NMGPTMNEQOGOAR-LXOSSIBGSA-N. The full InChI is InChI=1S/C19H24BrNO3/c1-13-6-4-7-14(2)21(13)19(23)15(3)24-18(22)11-10-16-8-5-9-17(20)12-16/h5,8-15H,4,6-7H2,1-3H3/b11-10+/t13-,14-,15-/m1/s1.
What are the key properties of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate?
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 394.31 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 7808467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).