[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate

C18H22BrNO3 — CID 7971857

IUPAC[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
SMILESC[C@H]1C[C@H](C)CN(C(=O)COC(=O)/C=C/c2ccc(Br)cc2)C1
InChIInChI=1S/C18H22BrNO3/c1-13-9-14(2)11-20(10-13)17(21)12-23-18(22)8-5-15-3-6-16(19)7-4-15/h3-8,13-14H,9-12H2,1-2H3/b8-5+/t13-,14-/m0/s1
InChIKeyBVDCUPZQXIZFDY-NSDHSQQOSA-N
MW380.28 g/mol
LogP3.51
Rot. Bonds4

About [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate (PubChem CID 7971857) has the molecular formula C18H22BrNO3 and a molecular weight of 380.28 g/mol. Its IUPAC name is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
PubChem CID7971857
Molecular FormulaC18H22BrNO3
Molecular Weight380.28 g/mol
Exact Mass379.08
IUPAC Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
SMILESC[C@H]1C[C@H](C)CN(C(=O)COC(=O)/C=C/c2ccc(Br)cc2)C1
InChIInChI=1S/C18H22BrNO3/c1-13-9-14(2)11-20(10-13)17(21)12-23-18(22)8-5-15-3-6-16(19)7-4-15/h3-8,13-14H,9-12H2,1-2H3/b8-5+/t13-,14-/m0/s1
InChIKeyBVDCUPZQXIZFDY-NSDHSQQOSA-N
XLogP3.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 53.51
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

[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 2460592
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7270130
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149290
methyl 4-[(E)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
CID 42968024
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583298
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698501
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 71953420
(2-oxo-2-piperidin-1-ylethyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2642079
(2-oxo-2-piperidin-1-ylethyl) 3-(4-fluorophenyl)prop-2-enoate
CID 5007426
1-(3-amino-5-methylpiperidin-1-yl)-2-(4-bromophenyl)ethanone
CID 79993868
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740306
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate (CID 7971857) is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate is C[C@H]1C[C@H](C)CN(C(=O)COC(=O)/C=C/c2ccc(Br)cc2)C1.
What is the InChIKey of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The InChIKey is BVDCUPZQXIZFDY-NSDHSQQOSA-N. The full InChI is InChI=1S/C18H22BrNO3/c1-13-9-14(2)11-20(10-13)17(21)12-23-18(22)8-5-15-3-6-16(19)7-4-15/h3-8,13-14H,9-12H2,1-2H3/b8-5+/t13-,14-/m0/s1.
What are the key properties of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate has a molecular weight of 380.28 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate is sourced from PubChem (CID 7971857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).