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

C15H17N3O3 — CID 112731411

IUPACmethyl 1-[2-(2-cyanoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)Nc2ccccc2C#N)C1
InChIInChI=1S/C15H17N3O3/c1-21-15(20)12-6-7-18(9-12)10-14(19)17-13-5-3-2-4-11(13)8-16/h2-5,12H,6-7,9-10H2,1H3,(H,17,19)
InChIKeyALEFLYWGQKITMH-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.99
Rot. Bonds4

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

methyl 1-[2-(2-cyanoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate (PubChem CID 112731411) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl 1-[2-(2-cyanoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-cyanoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
PubChem CID112731411
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Namemethyl 1-[2-(2-cyanoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)Nc2ccccc2C#N)C1
InChIInChI=1S/C15H17N3O3/c1-21-15(20)12-6-7-18(9-12)10-14(19)17-13-5-3-2-4-11(13)8-16/h2-5,12H,6-7,9-10H2,1H3,(H,17,19)
InChIKeyALEFLYWGQKITMH-UHFFFAOYSA-N
XLogP0.99
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[2-(2-chloroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 47287034
1-[2-(2-cyanoanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 799678
N-(2-cyanophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)acetamide
CID 1439590
N-(2-cyanophenyl)-2-(3-hydroxyazetidin-1-yl)acetamide
CID 63281967
N-(2-cyanophenyl)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide
CID 8930267
methyl 1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 78920387
2-[4-(1-aminoethyl)piperidin-1-yl]-N-(2-cyanophenyl)acetamide
CID 63596583
N-(2-cyanophenyl)-3-[3-(methoxymethyl)pyrrolidin-1-yl]propanamide
CID 64598916
methyl 1-[2-(2,6-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 112731422
methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 112731416
2-(2-cyanomorpholin-4-yl)-N-(2-cyanophenyl)acetamide
CID 79674698
methyl 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8742622

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-cyanoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(2-cyanoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate (CID 112731411) is methyl 1-[2-(2-cyanoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-cyanoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(2-cyanoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(CC(=O)Nc2ccccc2C#N)C1.
What is the InChIKey of methyl 1-[2-(2-cyanoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate?
The InChIKey is ALEFLYWGQKITMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-21-15(20)12-6-7-18(9-12)10-14(19)17-13-5-3-2-4-11(13)8-16/h2-5,12H,6-7,9-10H2,1H3,(H,17,19).
What are the key properties of methyl 1-[2-(2-cyanoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate?
methyl 1-[2-(2-cyanoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-cyanoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 112731411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).