tert-butyl 3-(2-cyanoacetyl)morpholine-4-carboxylate

C12H18N2O4 — CID 76668092

IUPACtert-butyl 3-(2-cyanoacetyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1C(=O)CC#N
InChIInChI=1S/C12H18N2O4/c1-12(2,3)18-11(16)14-6-7-17-8-9(14)10(15)4-5-13/h9H,4,6-8H2,1-3H3
InChIKeyLXFPSWDBIYQBAB-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.11
Rot. Bonds2

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

tert-butyl 3-(2-cyanoacetyl)morpholine-4-carboxylate (PubChem CID 76668092) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is tert-butyl 3-(2-cyanoacetyl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-cyanoacetyl)morpholine-4-carboxylate
PubChem CID76668092
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Nametert-butyl 3-(2-cyanoacetyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1C(=O)CC#N
InChIInChI=1S/C12H18N2O4/c1-12(2,3)18-11(16)14-6-7-17-8-9(14)10(15)4-5-13/h9H,4,6-8H2,1-3H3
InChIKeyLXFPSWDBIYQBAB-UHFFFAOYSA-N
XLogP1.11
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(2-cyanoacetyl)morpholine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-(2-cyanoacetyl)pyrrolidine-1-carboxylate
CID 73424848
tert-butyl 3-nonanoylmorpholine-4-carboxylate
CID 103554093
tert-butyl 3-(2,2-dimethylpropanoyl)morpholine-4-carboxylate
CID 103553976
tert-butyl 3-hex-5-enoylmorpholine-4-carboxylate
CID 103553978
tert-butyl 3-[2-(furan-3-yl)acetyl]morpholine-4-carboxylate
CID 103554111
tert-butyl 3-[methoxy(methyl)carbamoyl]morpholine-4-carboxylate
CID 22309118
tert-butyl 3-(3,5-difluorobenzoyl)morpholine-4-carboxylate
CID 103553945
tert-butyl (3S)-3-ethylmorpholine-4-carboxylate
CID 135215862
tert-butyl 3-[2-(1-methylimidazol-2-yl)acetyl]morpholine-4-carboxylate
CID 103554079
(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid
CID 126623302
tert-butyl 3-(2-hydroxypropan-2-yl)morpholine-4-carboxylate
CID 155289654
tert-butyl (3S)-3-(aminomethyl)morpholine-4-carboxylate;hydrochloride
CID 84819306

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-cyanoacetyl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-(2-cyanoacetyl)morpholine-4-carboxylate (CID 76668092) is tert-butyl 3-(2-cyanoacetyl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-cyanoacetyl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-(2-cyanoacetyl)morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOCC1C(=O)CC#N.
What is the InChIKey of tert-butyl 3-(2-cyanoacetyl)morpholine-4-carboxylate?
The InChIKey is LXFPSWDBIYQBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-12(2,3)18-11(16)14-6-7-17-8-9(14)10(15)4-5-13/h9H,4,6-8H2,1-3H3.
What are the key properties of tert-butyl 3-(2-cyanoacetyl)morpholine-4-carboxylate?
tert-butyl 3-(2-cyanoacetyl)morpholine-4-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-cyanoacetyl)morpholine-4-carboxylate is sourced from PubChem (CID 76668092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).