[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

C19H24N2O6 — CID 9491435

IUPAC[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)N2CCC[C@H](C(N)=O)C2)c1OC
InChIInChI=1S/C19H24N2O6/c1-25-15-7-3-5-13(18(15)26-2)8-9-17(23)27-12-16(22)21-10-4-6-14(11-21)19(20)24/h3,5,7-9,14H,4,6,10-12H2,1-2H3,(H2,20,24)/b9-8+/t14-/m0/s1
InChIKeyYDJWOUKJZIWWQJ-VFNNOXKTSA-N
MW376.41 g/mol
LogP0.98
Rot. Bonds7

About [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (PubChem CID 9491435) has the molecular formula C19H24N2O6 and a molecular weight of 376.41 g/mol. Its IUPAC name is [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
PubChem CID9491435
Molecular FormulaC19H24N2O6
Molecular Weight376.41 g/mol
Exact Mass376.16
IUPAC Name[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)N2CCC[C@H](C(N)=O)C2)c1OC
InChIInChI=1S/C19H24N2O6/c1-25-15-7-3-5-13(18(15)26-2)8-9-17(23)27-12-16(22)21-10-4-6-14(11-21)19(20)24/h3,5,7-9,14H,4,6,10-12H2,1-2H3,(H2,20,24)/b9-8+/t14-/m0/s1
InChIKeyYDJWOUKJZIWWQJ-VFNNOXKTSA-N
XLogP0.98
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-2-pyrrolidin-1-ylethyl) 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 3472296
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 9287886
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 9228589
(2-oxo-2-piperidin-1-ylethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2371643
(2-morpholin-4-yl-2-oxoethyl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2587163
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9333491
[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-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 9020017
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 9201496
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 6103873
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2365056
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604509

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (CID 9491435) is [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)N2CCC[C@H](C(N)=O)C2)c1OC.
What is the InChIKey of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The InChIKey is YDJWOUKJZIWWQJ-VFNNOXKTSA-N. The full InChI is InChI=1S/C19H24N2O6/c1-25-15-7-3-5-13(18(15)26-2)8-9-17(23)27-12-16(22)21-10-4-6-14(11-21)19(20)24/h3,5,7-9,14H,4,6,10-12H2,1-2H3,(H2,20,24)/b9-8+/t14-/m0/s1.
What are the key properties of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate has a molecular weight of 376.41 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9491435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).