[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate

C19H21N3O4 — CID 7952939

IUPAC[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESC[C@@](C#N)(NC(=O)COC(=O)c1ccc(N2CCCC2=O)cc1)C1CC1
InChIInChI=1S/C19H21N3O4/c1-19(12-20,14-6-7-14)21-16(23)11-26-18(25)13-4-8-15(9-5-13)22-10-2-3-17(22)24/h4-5,8-9,14H,2-3,6-7,10-11H2,1H3,(H,21,23)/t19-/m0/s1
InChIKeyQUFRBYJOXGARBY-IBGZPJMESA-N
MW355.39 g/mol
LogP1.78
Rot. Bonds6

About [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 7952939) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID7952939
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESC[C@@](C#N)(NC(=O)COC(=O)c1ccc(N2CCCC2=O)cc1)C1CC1
InChIInChI=1S/C19H21N3O4/c1-19(12-20,14-6-7-14)21-16(23)11-26-18(25)13-4-8-15(9-5-13)22-10-2-3-17(22)24/h4-5,8-9,14H,2-3,6-7,10-11H2,1H3,(H,21,23)/t19-/m0/s1
InChIKeyQUFRBYJOXGARBY-IBGZPJMESA-N
XLogP1.78
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate with MolForge

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Related Compounds

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetate
CID 8664099
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7491496
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715008
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8595513
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445435
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952856
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 11902522
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013431
(2-anilino-2-oxoethyl) 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7404789
(2-benzamido-2-oxoethyl) 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952883
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7953022
[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8581447

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate (CID 7952939) is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate is C[C@@](C#N)(NC(=O)COC(=O)c1ccc(N2CCCC2=O)cc1)C1CC1.
What is the InChIKey of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is QUFRBYJOXGARBY-IBGZPJMESA-N. The full InChI is InChI=1S/C19H21N3O4/c1-19(12-20,14-6-7-14)21-16(23)11-26-18(25)13-4-8-15(9-5-13)22-10-2-3-17(22)24/h4-5,8-9,14H,2-3,6-7,10-11H2,1H3,(H,21,23)/t19-/m0/s1.
What are the key properties of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 355.39 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 7952939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).