methyl 2-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutanoate

C11H16N2O5 — CID 101272333

IUPACmethyl 2-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutanoate
SMILESCOC(=O)C(C#N)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C11H16N2O5/c1-11(2,3)18-10(16)13-6-8(14)7(5-12)9(15)17-4/h7H,6H2,1-4H3,(H,13,16)
InChIKeyUSMROQHCFJKQEE-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.39
Rot. Bonds4

About methyl 2-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutanoate

methyl 2-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutanoate (PubChem CID 101272333) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is methyl 2-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutanoate
PubChem CID101272333
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Namemethyl 2-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutanoate
SMILESCOC(=O)C(C#N)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C11H16N2O5/c1-11(2,3)18-10(16)13-6-8(14)7(5-12)9(15)17-4/h7H,6H2,1-4H3,(H,13,16)
InChIKeyUSMROQHCFJKQEE-UHFFFAOYSA-N
XLogP0.39
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(3,3-difluoro-2-oxopropyl)carbamate
CID 105462603
tert-butyl N-(4-cyanobutyl)carbamate
CID 45091902
methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 11821341
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;propane
CID 144755686
tert-butyl N-[(4S)-4-cyano-5-(cyclohexylamino)-3,5-dioxopentyl]carbamate
CID 94365167
methyl 2-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 103493270
tert-butyl N-[2-(methylamino)-2-oxoethyl]carbamate;hydrochloride
CID 91827965
2-methylpropyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 58333495
methyl 2-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 75525942
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate
CID 89216603
tert-butyl N-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]carbamate
CID 170299111
methyl (2S,3R)-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 130935701

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutanoate?
The IUPAC name of methyl 2-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutanoate (CID 101272333) is methyl 2-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutanoate.
What is the SMILES notation for methyl 2-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutanoate?
The canonical SMILES for methyl 2-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutanoate is COC(=O)C(C#N)C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutanoate?
The InChIKey is USMROQHCFJKQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-11(2,3)18-10(16)13-6-8(14)7(5-12)9(15)17-4/h7H,6H2,1-4H3,(H,13,16).
What are the key properties of methyl 2-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutanoate?
methyl 2-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutanoate has a molecular weight of 256.26 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutanoate is sourced from PubChem (CID 101272333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).