methyl 1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-4-carboxylate

C16H19N3O3 — CID 8742254

IUPACmethyl 1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)Nc2cccc(C#N)c2)CC1
InChIInChI=1S/C16H19N3O3/c1-22-16(21)13-5-7-19(8-6-13)11-15(20)18-14-4-2-3-12(9-14)10-17/h2-4,9,13H,5-8,11H2,1H3,(H,18,20)
InChIKeyABVUJCDEDYKVPD-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.38
Rot. Bonds4

About methyl 1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-4-carboxylate

methyl 1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 8742254) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is methyl 1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-4-carboxylate
PubChem CID8742254
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Namemethyl 1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)Nc2cccc(C#N)c2)CC1
InChIInChI=1S/C16H19N3O3/c1-22-16(21)13-5-7-19(8-6-13)11-15(20)18-14-4-2-3-12(9-14)10-17/h2-4,9,13H,5-8,11H2,1H3,(H,18,20)
InChIKeyABVUJCDEDYKVPD-UHFFFAOYSA-N
XLogP1.38
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyanophenyl)-2-(3-ethylpyrrolidin-1-yl)acetamide
CID 115688555
N-benzyl-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 25498632
N-(3-cyanophenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]acetamide
CID 63164005
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)acetamide
CID 11940583
ethyl (3R)-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532743
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(3-cyanophenyl)acetamide
CID 62062180
N-(3-cyanophenyl)-2-[(3S)-3-hydroxypiperidin-1-yl]acetamide
CID 107226088
1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxamide
CID 43176765
N-(3-cyanophenyl)-3-(4-methoxypiperidin-1-yl)propanamide
CID 43243967
methyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8742544
methyl 1-[2-(4-bromo-3-methylanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8742206
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(3-cyanophenyl)acetamide
CID 55362309

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-4-carboxylate (CID 8742254) is methyl 1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-4-carboxylate is COC(=O)C1CCN(CC(=O)Nc2cccc(C#N)c2)CC1.
What is the InChIKey of methyl 1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is ABVUJCDEDYKVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-22-16(21)13-5-7-19(8-6-13)11-15(20)18-14-4-2-3-12(9-14)10-17/h2-4,9,13H,5-8,11H2,1H3,(H,18,20).
What are the key properties of methyl 1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-4-carboxylate?
methyl 1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 301.35 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 8742254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).