[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C20H26N2O7 — CID 9287886

IUPAC[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)N2CCC[C@@H](C(N)=O)C2)cc(OC)c1OC
InChIInChI=1S/C20H26N2O7/c1-26-15-9-13(10-16(27-2)19(15)28-3)6-7-18(24)29-12-17(23)22-8-4-5-14(11-22)20(21)25/h6-7,9-10,14H,4-5,8,11-12H2,1-3H3,(H2,21,25)/b7-6+/t14-/m1/s1
InChIKeyAHHAOGSVPOWONO-PSKZRQQASA-N
MW406.44 g/mol
LogP0.99
Rot. Bonds8

About [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 9287886) has the molecular formula C20H26N2O7 and a molecular weight of 406.44 g/mol. Its IUPAC name is [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID9287886
Molecular FormulaC20H26N2O7
Molecular Weight406.44 g/mol
Exact Mass406.17
IUPAC Name[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)N2CCC[C@@H](C(N)=O)C2)cc(OC)c1OC
InChIInChI=1S/C20H26N2O7/c1-26-15-9-13(10-16(27-2)19(15)28-3)6-7-18(24)29-12-17(23)22-8-4-5-14(11-22)20(21)25/h6-7,9-10,14H,4-5,8,11-12H2,1-3H3,(H2,21,25)/b7-6+/t14-/m1/s1
InChIKeyAHHAOGSVPOWONO-PSKZRQQASA-N
XLogP0.99
TPSA117.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6049346
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 9491435
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 9201496
[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-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2346238
(2-oxo-2-piperidin-1-ylethyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4692193
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 9020017
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8632686
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8632924
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8632685
1-[2-[4-(1-hydroxyethyl)-2,6-dimethoxyphenoxy]acetyl]piperidine-3-carboxamide
CID 71907359

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 9287886) is [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)N2CCC[C@@H](C(N)=O)C2)cc(OC)c1OC.
What is the InChIKey of [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is AHHAOGSVPOWONO-PSKZRQQASA-N. The full InChI is InChI=1S/C20H26N2O7/c1-26-15-9-13(10-16(27-2)19(15)28-3)6-7-18(24)29-12-17(23)22-8-4-5-14(11-22)20(21)25/h6-7,9-10,14H,4-5,8,11-12H2,1-3H3,(H2,21,25)/b7-6+/t14-/m1/s1.
What are the key properties of [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 406.44 g/mol, XLogP of 0.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9287886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).