[3-cyano-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] cyclopropanecarboxylate

C13H19NO4 — CID 174330233

IUPAC[3-cyano-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] cyclopropanecarboxylate
SMILESCC(OC(=O)C1CC1)C(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO4/c1-8(17-11(15)9-5-6-9)10(7-14)12(16)18-13(2,3)4/h8-10H,5-6H2,1-4H3
InChIKeyIIPGNXGUQRQBIR-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.81
Rot. Bonds4

About [3-cyano-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] cyclopropanecarboxylate

[3-cyano-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] cyclopropanecarboxylate (PubChem CID 174330233) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is [3-cyano-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[3-cyano-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] cyclopropanecarboxylate
PubChem CID174330233
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name[3-cyano-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] cyclopropanecarboxylate
SMILESCC(OC(=O)C1CC1)C(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO4/c1-8(17-11(15)9-5-6-9)10(7-14)12(16)18-13(2,3)4/h8-10H,5-6H2,1-4H3
InChIKeyIIPGNXGUQRQBIR-UHFFFAOYSA-N
XLogP1.81
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl cyclopropanecarboxylate
CID 157212632
1-cyanoethyl cyclopentanecarboxylate
CID 83695105
propan-2-yl cyclopropanecarboxylate
CID 550170
azane;1-cyanopropan-2-yl cyclopropanecarboxylate
CID 174380982
tert-butyl 4-methylcyclohexane-1-carboxylate
CID 59152157
1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 57009798
1-[tert-butyl(dimethyl)silyl]oxyethyl cyclopropanecarboxylate
CID 175203111
tert-butyl (2S)-2-(cyclopropanecarbonylamino)-3-methylbutanoate
CID 80707687
tert-butyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 23444208
1-O-tert-butyl 4-O-[(1R)-1-chloroethyl] piperidine-1,4-dicarboxylate
CID 124708337
tert-butyl cyclododecanecarboxylate
CID 154013086
4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate
CID 66983945

Frequently Asked Questions

What is the IUPAC name of [3-cyano-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] cyclopropanecarboxylate?
The IUPAC name of [3-cyano-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] cyclopropanecarboxylate (CID 174330233) is [3-cyano-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] cyclopropanecarboxylate.
What is the SMILES notation for [3-cyano-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] cyclopropanecarboxylate?
The canonical SMILES for [3-cyano-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] cyclopropanecarboxylate is CC(OC(=O)C1CC1)C(C#N)C(=O)OC(C)(C)C.
What is the InChIKey of [3-cyano-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] cyclopropanecarboxylate?
The InChIKey is IIPGNXGUQRQBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8(17-11(15)9-5-6-9)10(7-14)12(16)18-13(2,3)4/h8-10H,5-6H2,1-4H3.
What are the key properties of [3-cyano-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] cyclopropanecarboxylate?
[3-cyano-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] cyclopropanecarboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] cyclopropanecarboxylate is sourced from PubChem (CID 174330233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).