[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate

C20H25N3O4 — CID 46670091

IUPAC[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESCC(OC(=O)c1cccc(N2CCCC2=O)c1)C(=O)NC(C)(C#N)C(C)C
InChIInChI=1S/C20H25N3O4/c1-13(2)20(4,12-21)22-18(25)14(3)27-19(26)15-7-5-8-16(11-15)23-10-6-9-17(23)24/h5,7-8,11,13-14H,6,9-10H2,1-4H3,(H,22,25)
InChIKeyXFCQTWDFXQZDHT-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.41
Rot. Bonds6

About [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate

[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 46670091) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID46670091
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESCC(OC(=O)c1cccc(N2CCCC2=O)c1)C(=O)NC(C)(C#N)C(C)C
InChIInChI=1S/C20H25N3O4/c1-13(2)20(4,12-21)22-18(25)14(3)27-19(26)15-7-5-8-16(11-15)23-10-6-9-17(23)24/h5,7-8,11,13-14H,6,9-10H2,1-4H3,(H,22,25)
InChIKeyXFCQTWDFXQZDHT-UHFFFAOYSA-N
XLogP2.41
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 18274093
[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8729093
[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
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[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate (CID 46670091) is [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate is CC(OC(=O)c1cccc(N2CCCC2=O)c1)C(=O)NC(C)(C#N)C(C)C.
What is the InChIKey of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is XFCQTWDFXQZDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-13(2)20(4,12-21)22-18(25)14(3)27-19(26)15-7-5-8-16(11-15)23-10-6-9-17(23)24/h5,7-8,11,13-14H,6,9-10H2,1-4H3,(H,22,25).
What are the key properties of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate?
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 371.44 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 46670091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).