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

C20H23N3O4 — CID 7491496

IUPAC[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESC[C@](C#N)(NC(=O)COC(=O)c1ccc(CN2CCCC2=O)cc1)C1CC1
InChIInChI=1S/C20H23N3O4/c1-20(13-21,16-8-9-16)22-17(24)12-27-19(26)15-6-4-14(5-7-15)11-23-10-2-3-18(23)25/h4-7,16H,2-3,8-12H2,1H3,(H,22,24)/t20-/m1/s1
InChIKeyLJBMZLRKINIABH-HXUWFJFHSA-N
MW369.42 g/mol
LogP1.77
Rot. Bonds7

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

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 7491496) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
PubChem CID7491496
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESC[C@](C#N)(NC(=O)COC(=O)c1ccc(CN2CCCC2=O)cc1)C1CC1
InChIInChI=1S/C20H23N3O4/c1-20(13-21,16-8-9-16)22-17(24)12-27-19(26)15-6-4-14(5-7-15)11-23-10-2-3-18(23)25/h4-7,16H,2-3,8-12H2,1H3,(H,22,24)/t20-/m1/s1
InChIKeyLJBMZLRKINIABH-HXUWFJFHSA-N
XLogP1.77
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952939
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715008
[2-oxo-2-(propylamino)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888225
[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] 2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetate
CID 8664099
[2-(4-bromoanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 18776364
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 30811701
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445435
[2-(2,6-difluoroanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888059
[2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 55380256
[2-(2-fluoroanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7491309
[2-oxo-2-(4-propylphenyl)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 55380362

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate (CID 7491496) is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate is C[C@](C#N)(NC(=O)COC(=O)c1ccc(CN2CCCC2=O)cc1)C1CC1.
What is the InChIKey of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is LJBMZLRKINIABH-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-20(13-21,16-8-9-16)22-17(24)12-27-19(26)15-6-4-14(5-7-15)11-23-10-2-3-18(23)25/h4-7,16H,2-3,8-12H2,1H3,(H,22,24)/t20-/m1/s1.
What are the key properties of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 369.42 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 7491496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).