[2-(3-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate

C17H20ClNO3 — CID 6103873

IUPAC[2-(3-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESCC1CCCN(C(=O)COC(=O)/C=C/c2ccccc2Cl)C1
InChIInChI=1S/C17H20ClNO3/c1-13-5-4-10-19(11-13)16(20)12-22-17(21)9-8-14-6-2-3-7-15(14)18/h2-3,6-9,13H,4-5,10-12H2,1H3/b9-8+
InChIKeyUDAZTYJSZLCNHO-CMDGGOBGSA-N
MW321.80 g/mol
LogP3.15
Rot. Bonds4

About [2-(3-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate

[2-(3-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate (PubChem CID 6103873) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
PubChem CID6103873
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESCC1CCCN(C(=O)COC(=O)/C=C/c2ccccc2Cl)C1
InChIInChI=1S/C17H20ClNO3/c1-13-5-4-10-19(11-13)16(20)12-22-17(21)9-8-14-6-2-3-7-15(14)18/h2-3,6-9,13H,4-5,10-12H2,1H3/b9-8+
InChIKeyUDAZTYJSZLCNHO-CMDGGOBGSA-N
XLogP3.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.15
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

(E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 880034
3-(2-chlorophenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 2891510
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022379
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604509
methyl 4-[(E)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
CID 42968024
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740306
(2-oxo-2-pyrrolidin-1-ylethyl) 3-(2,6-dichlorophenyl)prop-2-enoate
CID 78763925
(2-oxo-2-piperidin-1-ylethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2371643
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 9491435
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018611
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786916
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(4-chloronaphthalen-1-yl)oxyacetate
CID 8732428

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate (CID 6103873) is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate is CC1CCCN(C(=O)COC(=O)/C=C/c2ccccc2Cl)C1.
What is the InChIKey of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The InChIKey is UDAZTYJSZLCNHO-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H20ClNO3/c1-13-5-4-10-19(11-13)16(20)12-22-17(21)9-8-14-6-2-3-7-15(14)18/h2-3,6-9,13H,4-5,10-12H2,1H3/b9-8+.
What are the key properties of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 321.80 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 6103873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).