methyl 4-[(E)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate

C19H23NO5 — CID 42968024

IUPACmethyl 4-[(E)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)OCC(=O)N2CCCC(C)C2)cc1
InChIInChI=1S/C19H23NO5/c1-14-4-3-11-20(12-14)17(21)13-25-18(22)10-7-15-5-8-16(9-6-15)19(23)24-2/h5-10,14H,3-4,11-13H2,1-2H3/b10-7+
InChIKeyQQYMSHMHLXJNGQ-JXMROGBWSA-N
MW345.40 g/mol
LogP2.29
Rot. Bonds5

About methyl 4-[(E)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 42968024) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl 4-[(E)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
PubChem CID42968024
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Namemethyl 4-[(E)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)OCC(=O)N2CCCC(C)C2)cc1
InChIInChI=1S/C19H23NO5/c1-14-4-3-11-20(12-14)17(21)13-25-18(22)10-7-15-5-8-16(9-6-15)19(23)24-2/h5-10,14H,3-4,11-13H2,1-2H3/b10-7+
InChIKeyQQYMSHMHLXJNGQ-JXMROGBWSA-N
XLogP2.29
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740306
methyl 4-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 60624261
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 2355163
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 6103873
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 4652070
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604509
methyl 4-[(E)-3-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]prop-1-enyl]benzoate
CID 8806245
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 18078989
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018611
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9333491
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971857
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678453

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate (CID 42968024) is methyl 4-[(E)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)OCC(=O)N2CCCC(C)C2)cc1.
What is the InChIKey of methyl 4-[(E)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate?
The InChIKey is QQYMSHMHLXJNGQ-JXMROGBWSA-N. The full InChI is InChI=1S/C19H23NO5/c1-14-4-3-11-20(12-14)17(21)13-25-18(22)10-7-15-5-8-16(9-6-15)19(23)24-2/h5-10,14H,3-4,11-13H2,1-2H3/b10-7+.
What are the key properties of methyl 4-[(E)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 345.40 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 42968024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).