[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate

C20H26BrNO4 — CID 7485953

IUPAC[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(Br)cc1/C=C/C(=O)O[C@H](C)C(=O)N1[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C20H26BrNO4/c1-13-6-5-7-14(2)22(13)20(24)15(3)26-19(23)11-8-16-12-17(21)9-10-18(16)25-4/h8-15H,5-7H2,1-4H3/b11-8+/t13-,14-,15+/m0/s1
InChIKeyHOAGIIRPICJVPW-WESBPBLCSA-N
MW424.34 g/mol
LogP4.19
Rot. Bonds5

About [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate

[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate (PubChem CID 7485953) has the molecular formula C20H26BrNO4 and a molecular weight of 424.34 g/mol. Its IUPAC name is [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
PubChem CID7485953
Molecular FormulaC20H26BrNO4
Molecular Weight424.34 g/mol
Exact Mass423.10
IUPAC Name[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(Br)cc1/C=C/C(=O)O[C@H](C)C(=O)N1[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C20H26BrNO4/c1-13-6-5-7-14(2)22(13)20(24)15(3)26-19(23)11-8-16-12-17(21)9-10-18(16)25-4/h8-15H,5-7H2,1-4H3/b11-8+/t13-,14-,15+/m0/s1
InChIKeyHOAGIIRPICJVPW-WESBPBLCSA-N
XLogP4.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808467
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808466
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7485930
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7786386
(E)-3-(5-bromo-2-methoxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 51682318
(E)-3-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415734
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7844273
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 8945737
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7971512
[(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416204
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 11919396
[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 11918636

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate (CID 7485953) is [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate is COc1ccc(Br)cc1/C=C/C(=O)O[C@H](C)C(=O)N1[C@@H](C)CCC[C@@H]1C.
What is the InChIKey of [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
The InChIKey is HOAGIIRPICJVPW-WESBPBLCSA-N. The full InChI is InChI=1S/C20H26BrNO4/c1-13-6-5-7-14(2)22(13)20(24)15(3)26-19(23)11-8-16-12-17(21)9-10-18(16)25-4/h8-15H,5-7H2,1-4H3/b11-8+/t13-,14-,15+/m0/s1.
What are the key properties of [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate has a molecular weight of 424.34 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7485953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).