methyl 2-[1-[3-(4-cyanobenzoyl)-2,2-dimethylpent-3-enoyl]piperidin-4-yl]acetate

C23H28N2O4 — CID 139746826

IUPACmethyl 2-[1-[3-(4-cyanobenzoyl)-2,2-dimethylpent-3-enoyl]piperidin-4-yl]acetate
SMILESCC=C(C(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N1CCC(CC(=O)OC)CC1
InChIInChI=1S/C23H28N2O4/c1-5-19(21(27)18-8-6-17(15-24)7-9-18)23(2,3)22(28)25-12-10-16(11-13-25)14-20(26)29-4/h5-9,16H,10-14H2,1-4H3
InChIKeyLGDUEFQKRCZHAL-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.52
Rot. Bonds6

About methyl 2-[1-[3-(4-cyanobenzoyl)-2,2-dimethylpent-3-enoyl]piperidin-4-yl]acetate

methyl 2-[1-[3-(4-cyanobenzoyl)-2,2-dimethylpent-3-enoyl]piperidin-4-yl]acetate (PubChem CID 139746826) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl 2-[1-[3-(4-cyanobenzoyl)-2,2-dimethylpent-3-enoyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[3-(4-cyanobenzoyl)-2,2-dimethylpent-3-enoyl]piperidin-4-yl]acetate
PubChem CID139746826
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Namemethyl 2-[1-[3-(4-cyanobenzoyl)-2,2-dimethylpent-3-enoyl]piperidin-4-yl]acetate
SMILESCC=C(C(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N1CCC(CC(=O)OC)CC1
InChIInChI=1S/C23H28N2O4/c1-5-19(21(27)18-8-6-17(15-24)7-9-18)23(2,3)22(28)25-12-10-16(11-13-25)14-20(26)29-4/h5-9,16H,10-14H2,1-4H3
InChIKeyLGDUEFQKRCZHAL-UHFFFAOYSA-N
XLogP3.52
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.52
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

methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2,3-dimethylbutanoyl]piperidin-4-yl]acetate
CID 54249459
methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-cyclopropyl-3-methylbutanoyl]piperidin-4-yl]acetate
CID 54147583
2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid
CID 78980423
methyl 2-[1-[4-(2-pyridin-4-ylethenyl)benzoyl]piperidin-4-yl]acetate
CID 67800629
benzyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-ethyl-3-methylbutanoyl]piperidin-4-yl]acetate
CID 54315206
tert-butyl 4-[(Z)-3-(4-cyanophenyl)prop-2-enyl]piperidine-1-carboxylate
CID 68715497
methyl 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetate;hydrochloride
CID 22362311
methyl 1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 7716952
4-cyano-N-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]benzamide
CID 138617831
methyl 2-[1-(2-chlorobenzoyl)piperidin-4-yl]acetate
CID 142714825
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-cyanobenzoate
CID 2380096
2-[1-[3-[(4-cyanobenzoyl)amino]propanoyl]piperidin-4-yl]acetic acid
CID 70048909

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3-(4-cyanobenzoyl)-2,2-dimethylpent-3-enoyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[3-(4-cyanobenzoyl)-2,2-dimethylpent-3-enoyl]piperidin-4-yl]acetate (CID 139746826) is methyl 2-[1-[3-(4-cyanobenzoyl)-2,2-dimethylpent-3-enoyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[3-(4-cyanobenzoyl)-2,2-dimethylpent-3-enoyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[3-(4-cyanobenzoyl)-2,2-dimethylpent-3-enoyl]piperidin-4-yl]acetate is CC=C(C(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N1CCC(CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[1-[3-(4-cyanobenzoyl)-2,2-dimethylpent-3-enoyl]piperidin-4-yl]acetate?
The InChIKey is LGDUEFQKRCZHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-5-19(21(27)18-8-6-17(15-24)7-9-18)23(2,3)22(28)25-12-10-16(11-13-25)14-20(26)29-4/h5-9,16H,10-14H2,1-4H3.
What are the key properties of methyl 2-[1-[3-(4-cyanobenzoyl)-2,2-dimethylpent-3-enoyl]piperidin-4-yl]acetate?
methyl 2-[1-[3-(4-cyanobenzoyl)-2,2-dimethylpent-3-enoyl]piperidin-4-yl]acetate has a molecular weight of 396.49 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3-(4-cyanobenzoyl)-2,2-dimethylpent-3-enoyl]piperidin-4-yl]acetate is sourced from PubChem (CID 139746826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).