[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2,4,5-trimethylfuran-3-carboxylate

C17H24N2O4 — CID 18128449

IUPAC[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2,4,5-trimethylfuran-3-carboxylate
SMILESCc1oc(C)c(C(=O)OC(C)C(=O)NC(C)(C#N)C(C)C)c1C
InChIInChI=1S/C17H24N2O4/c1-9(2)17(7,8-18)19-15(20)13(6)23-16(21)14-10(3)11(4)22-12(14)5/h9,13H,1-7H3,(H,19,20)
InChIKeyBOSQVRQEZFJJIG-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.80
Rot. Bonds5

About [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2,4,5-trimethylfuran-3-carboxylate

[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2,4,5-trimethylfuran-3-carboxylate (PubChem CID 18128449) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2,4,5-trimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2,4,5-trimethylfuran-3-carboxylate
PubChem CID18128449
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2,4,5-trimethylfuran-3-carboxylate
SMILESCc1oc(C)c(C(=O)OC(C)C(=O)NC(C)(C#N)C(C)C)c1C
InChIInChI=1S/C17H24N2O4/c1-9(2)17(7,8-18)19-15(20)13(6)23-16(21)14-10(3)11(4)22-12(14)5/h9,13H,1-7H3,(H,19,20)
InChIKeyBOSQVRQEZFJJIG-UHFFFAOYSA-N
XLogP2.80
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2,4,5-trimethylfuran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634695
[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634694
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624963
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-methylfuran-2-carboxylate
CID 18128445
2-O-[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634450
[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949905
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 8534406
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834905
propan-2-yl 2,4,5-trimethylfuran-3-carboxylate
CID 60704456
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 42016238
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18128343
[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7625957

Frequently Asked Questions

What is the IUPAC name of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2,4,5-trimethylfuran-3-carboxylate?
The IUPAC name of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2,4,5-trimethylfuran-3-carboxylate (CID 18128449) is [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2,4,5-trimethylfuran-3-carboxylate.
What is the SMILES notation for [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2,4,5-trimethylfuran-3-carboxylate?
The canonical SMILES for [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2,4,5-trimethylfuran-3-carboxylate is Cc1oc(C)c(C(=O)OC(C)C(=O)NC(C)(C#N)C(C)C)c1C.
What is the InChIKey of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2,4,5-trimethylfuran-3-carboxylate?
The InChIKey is BOSQVRQEZFJJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-9(2)17(7,8-18)19-15(20)13(6)23-16(21)14-10(3)11(4)22-12(14)5/h9,13H,1-7H3,(H,19,20).
What are the key properties of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2,4,5-trimethylfuran-3-carboxylate?
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2,4,5-trimethylfuran-3-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 2.80, 5 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] 2,4,5-trimethylfuran-3-carboxylate is sourced from PubChem (CID 18128449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).