[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate

C18H21BrN2O4 — CID 8624885

IUPAC[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)N2CCCC[C@@H]2C(N)=O)c(Br)c1
InChIInChI=1S/C18H21BrN2O4/c1-12-5-6-13(14(19)10-12)7-8-17(23)25-11-16(22)21-9-3-2-4-15(21)18(20)24/h5-8,10,15H,2-4,9,11H2,1H3,(H2,20,24)/b8-7+/t15-/m1/s1
InChIKeyQWJDNMNAVPFZDK-MVGZEHJDSA-N
MW409.28 g/mol
LogP2.18
Rot. Bonds5

About [2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate

[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate (PubChem CID 8624885) has the molecular formula C18H21BrN2O4 and a molecular weight of 409.28 g/mol. Its IUPAC name is [2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
PubChem CID8624885
Molecular FormulaC18H21BrN2O4
Molecular Weight409.28 g/mol
Exact Mass408.07
IUPAC Name[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)N2CCCC[C@@H]2C(N)=O)c(Br)c1
InChIInChI=1S/C18H21BrN2O4/c1-12-5-6-13(14(19)10-12)7-8-17(23)25-11-16(22)21-9-3-2-4-15(21)18(20)24/h5-8,10,15H,2-4,9,11H2,1H3,(H2,20,24)/b8-7+/t15-/m1/s1
InChIKeyQWJDNMNAVPFZDK-MVGZEHJDSA-N
XLogP2.18
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 9286715
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 9019154
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8560350
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8650190
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 8809019
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 8568581
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8633367
(2R)-1-[2-(2,4-dimethylphenyl)sulfanylacetyl]piperidine-2-carboxamide
CID 8809563
1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-2-carboxamide
CID 84840649
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 9081155
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881454
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 9492469

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The IUPAC name of [2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate (CID 8624885) is [2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OCC(=O)N2CCCC[C@@H]2C(N)=O)c(Br)c1.
What is the InChIKey of [2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The InChIKey is QWJDNMNAVPFZDK-MVGZEHJDSA-N. The full InChI is InChI=1S/C18H21BrN2O4/c1-12-5-6-13(14(19)10-12)7-8-17(23)25-11-16(22)21-9-3-2-4-15(21)18(20)24/h5-8,10,15H,2-4,9,11H2,1H3,(H2,20,24)/b8-7+/t15-/m1/s1.
What are the key properties of [2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate has a molecular weight of 409.28 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8624885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).