tert-butyl 2-[4-(2-cyanoacetyl)-3-methoxyphenyl]morpholine-4-carboxylate

C19H24N2O5 — CID 123778325

IUPACtert-butyl 2-[4-(2-cyanoacetyl)-3-methoxyphenyl]morpholine-4-carboxylate
SMILESCOc1cc(C2CN(C(=O)OC(C)(C)C)CCO2)ccc1C(=O)CC#N
InChIInChI=1S/C19H24N2O5/c1-19(2,3)26-18(23)21-9-10-25-17(12-21)13-5-6-14(15(22)7-8-20)16(11-13)24-4/h5-6,11,17H,7,9-10,12H2,1-4H3
InChIKeyXNVWYSLWHXQFQG-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.10
Rot. Bonds4

About tert-butyl 2-[4-(2-cyanoacetyl)-3-methoxyphenyl]morpholine-4-carboxylate

tert-butyl 2-[4-(2-cyanoacetyl)-3-methoxyphenyl]morpholine-4-carboxylate (PubChem CID 123778325) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is tert-butyl 2-[4-(2-cyanoacetyl)-3-methoxyphenyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(2-cyanoacetyl)-3-methoxyphenyl]morpholine-4-carboxylate
PubChem CID123778325
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Nametert-butyl 2-[4-(2-cyanoacetyl)-3-methoxyphenyl]morpholine-4-carboxylate
SMILESCOc1cc(C2CN(C(=O)OC(C)(C)C)CCO2)ccc1C(=O)CC#N
InChIInChI=1S/C19H24N2O5/c1-19(2,3)26-18(23)21-9-10-25-17(12-21)13-5-6-14(15(22)7-8-20)16(11-13)24-4/h5-6,11,17H,7,9-10,12H2,1-4H3
InChIKeyXNVWYSLWHXQFQG-UHFFFAOYSA-N
XLogP3.10
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(2-cyanoacetyl)-3-methoxyphenyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[4-(2-cyanoacetyl)-3-methoxyphenyl]morpholine-4-carboxylate (CID 123778325) is tert-butyl 2-[4-(2-cyanoacetyl)-3-methoxyphenyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(2-cyanoacetyl)-3-methoxyphenyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(2-cyanoacetyl)-3-methoxyphenyl]morpholine-4-carboxylate is COc1cc(C2CN(C(=O)OC(C)(C)C)CCO2)ccc1C(=O)CC#N.
What is the InChIKey of tert-butyl 2-[4-(2-cyanoacetyl)-3-methoxyphenyl]morpholine-4-carboxylate?
The InChIKey is XNVWYSLWHXQFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-19(2,3)26-18(23)21-9-10-25-17(12-21)13-5-6-14(15(22)7-8-20)16(11-13)24-4/h5-6,11,17H,7,9-10,12H2,1-4H3.
What are the key properties of tert-butyl 2-[4-(2-cyanoacetyl)-3-methoxyphenyl]morpholine-4-carboxylate?
tert-butyl 2-[4-(2-cyanoacetyl)-3-methoxyphenyl]morpholine-4-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(2-cyanoacetyl)-3-methoxyphenyl]morpholine-4-carboxylate is sourced from PubChem (CID 123778325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).