tert-butyl 2-cyano-2-phenoxypropanoate

C14H17NO3 — CID 139826805

IUPACtert-butyl 2-cyano-2-phenoxypropanoate
SMILESCC(C)(C)OC(=O)C(C)(C#N)Oc1ccccc1
InChIInChI=1S/C14H17NO3/c1-13(2,3)18-12(16)14(4,10-15)17-11-8-6-5-7-9-11/h5-9H,1-4H3
InChIKeyFHVONEMSFAJADB-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.69
Rot. Bonds3

About tert-butyl 2-cyano-2-phenoxypropanoate

tert-butyl 2-cyano-2-phenoxypropanoate (PubChem CID 139826805) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is tert-butyl 2-cyano-2-phenoxypropanoate.

Molecular Properties

Compound Nametert-butyl 2-cyano-2-phenoxypropanoate
PubChem CID139826805
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nametert-butyl 2-cyano-2-phenoxypropanoate
SMILESCC(C)(C)OC(=O)C(C)(C#N)Oc1ccccc1
InChIInChI=1S/C14H17NO3/c1-13(2,3)18-12(16)14(4,10-15)17-11-8-6-5-7-9-11/h5-9H,1-4H3
InChIKeyFHVONEMSFAJADB-UHFFFAOYSA-N
XLogP2.69
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-cyano-2-phenoxypropanoate
CID 139826780
phenyl 2-cyano-2-methoxypropanoate
CID 139826824
tert-butyl 2,2,2-triphenylacetate;hydrogen peroxide
CID 174664507
tert-butyl 2-cyano-2-formamido-3-phenylpropanoate
CID 15322935
2-cyano-2-phenoxy-2-phenylacetic acid
CID 66769789
methyl 2-hydroxy-2-phenoxypropanoate
CID 67592988
tert-butyl (4E)-2-cyano-2-phenylhepta-4,6-dienoate
CID 102451170
phenyl (NE)-N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate
CID 15073140
benzoic acid;tert-butyl 2-amino-2-methylpropanoate
CID 175229994
methyl 2-chloro-2-phenoxypropanoate
CID 21294963
ethane;methane;(2-methylpropan-2-yl)oxybenzene
CID 159885563
ethane;methane;(2-methylpropan-2-yl)oxybenzene
CID 161423888

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-2-phenoxypropanoate?
The IUPAC name of tert-butyl 2-cyano-2-phenoxypropanoate (CID 139826805) is tert-butyl 2-cyano-2-phenoxypropanoate.
What is the SMILES notation for tert-butyl 2-cyano-2-phenoxypropanoate?
The canonical SMILES for tert-butyl 2-cyano-2-phenoxypropanoate is CC(C)(C)OC(=O)C(C)(C#N)Oc1ccccc1.
What is the InChIKey of tert-butyl 2-cyano-2-phenoxypropanoate?
The InChIKey is FHVONEMSFAJADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-13(2,3)18-12(16)14(4,10-15)17-11-8-6-5-7-9-11/h5-9H,1-4H3.
What are the key properties of tert-butyl 2-cyano-2-phenoxypropanoate?
tert-butyl 2-cyano-2-phenoxypropanoate has a molecular weight of 247.29 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-2-phenoxypropanoate is sourced from PubChem (CID 139826805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).