[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate

C22H25NO4 — CID 7740306

IUPAC[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
SMILESCOc1ccc2cc(/C=C/C(=O)OCC(=O)N3CCC[C@H](C)C3)ccc2c1
InChIInChI=1S/C22H25NO4/c1-16-4-3-11-23(14-16)21(24)15-27-22(25)10-6-17-5-7-19-13-20(26-2)9-8-18(19)12-17/h5-10,12-13,16H,3-4,11,14-15H2,1-2H3/b10-6+/t16-/m0/s1
InChIKeyVNWSOPNKWGYPBB-DHINHOHASA-N
MW367.44 g/mol
LogP3.66
Rot. Bonds5

About [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate

[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate (PubChem CID 7740306) has the molecular formula C22H25NO4 and a molecular weight of 367.44 g/mol. Its IUPAC name is [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
PubChem CID7740306
Molecular FormulaC22H25NO4
Molecular Weight367.44 g/mol
Exact Mass367.18
IUPAC Name[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
SMILESCOc1ccc2cc(/C=C/C(=O)OCC(=O)N3CCC[C@H](C)C3)ccc2c1
InChIInChI=1S/C22H25NO4/c1-16-4-3-11-23(14-16)21(24)15-27-22(25)10-6-17-5-7-19-13-20(26-2)9-8-18(19)12-17/h5-10,12-13,16H,3-4,11,14-15H2,1-2H3/b10-6+/t16-/m0/s1
InChIKeyVNWSOPNKWGYPBB-DHINHOHASA-N
XLogP3.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604509
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740310
methyl 4-[(E)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
CID 42968024
(E)-3-(4-methoxyphenyl)-1-[(3R)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 898049
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 6103873
[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 71887718
[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-methylpiperidin-1-yl]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 8788846
(E)-3-(4-methoxyphenyl)-N-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]prop-2-enamide
CID 18161234
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 9287886
[2-(tert-butylamino)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740438

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
The IUPAC name of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate (CID 7740306) is [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
The canonical SMILES for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate is COc1ccc2cc(/C=C/C(=O)OCC(=O)N3CCC[C@H](C)C3)ccc2c1.
What is the InChIKey of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
The InChIKey is VNWSOPNKWGYPBB-DHINHOHASA-N. The full InChI is InChI=1S/C22H25NO4/c1-16-4-3-11-23(14-16)21(24)15-27-22(25)10-6-17-5-7-19-13-20(26-2)9-8-18(19)12-17/h5-10,12-13,16H,3-4,11,14-15H2,1-2H3/b10-6+/t16-/m0/s1.
What are the key properties of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate has a molecular weight of 367.44 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate is sourced from PubChem (CID 7740306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).