methyl 2-[4-(2-cyano-2-methylbutanoyl)morpholin-2-yl]acetate

C13H20N2O4 — CID 115534498

IUPACmethyl 2-[4-(2-cyano-2-methylbutanoyl)morpholin-2-yl]acetate
SMILESCCC(C)(C#N)C(=O)N1CCOC(CC(=O)OC)C1
InChIInChI=1S/C13H20N2O4/c1-4-13(2,9-14)12(17)15-5-6-19-10(8-15)7-11(16)18-3/h10H,4-8H2,1-3H3
InChIKeyMKCQFVULDMAALG-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.72
Rot. Bonds4

About methyl 2-[4-(2-cyano-2-methylbutanoyl)morpholin-2-yl]acetate

methyl 2-[4-(2-cyano-2-methylbutanoyl)morpholin-2-yl]acetate (PubChem CID 115534498) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl 2-[4-(2-cyano-2-methylbutanoyl)morpholin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-cyano-2-methylbutanoyl)morpholin-2-yl]acetate
PubChem CID115534498
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Namemethyl 2-[4-(2-cyano-2-methylbutanoyl)morpholin-2-yl]acetate
SMILESCCC(C)(C#N)C(=O)N1CCOC(CC(=O)OC)C1
InChIInChI=1S/C13H20N2O4/c1-4-13(2,9-14)12(17)15-5-6-19-10(8-15)7-11(16)18-3/h10H,4-8H2,1-3H3
InChIKeyMKCQFVULDMAALG-UHFFFAOYSA-N
XLogP0.72
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2-(3-methylpiperidine-1-carbonyl)butanenitrile
CID 114290889
2-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile
CID 114291464
1-[2-(2-methoxy-2-oxoethyl)morpholine-4-carbonyl]azetidine-3-carboxylic acid
CID 115535465
2-methylpropyl 2-(2-methoxy-2-oxoethyl)morpholine-4-carboxylate
CID 113330714
2-[(2S)-4-(2,2-dimethylbutanoyl)morpholin-2-yl]acetic acid
CID 124515405
methyl 2-[4-(2-bromobutanoyl)morpholin-2-yl]acetate
CID 115534261
methyl 2-[4-(cyclobutanecarbonyl)morpholin-2-yl]acetate
CID 79806815
methyl 2-[4-(2-methylcyclopropanecarbonyl)morpholin-2-yl]acetate
CID 79806979
methyl 2-[4-(2,3-dimethylbutanoyl)morpholin-2-yl]acetate
CID 79806421
2-[4-(2,2-dimethylpropanoyl)morpholin-2-yl]acetic acid
CID 66420375
2-[4-(2-amino-2-ethylbutanoyl)morpholin-2-yl]acetic acid
CID 79813878
1-[(2R)-2-ethylmorpholin-4-yl]-2,2-dimethylpropan-1-one
CID 166684101

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-cyano-2-methylbutanoyl)morpholin-2-yl]acetate?
The IUPAC name of methyl 2-[4-(2-cyano-2-methylbutanoyl)morpholin-2-yl]acetate (CID 115534498) is methyl 2-[4-(2-cyano-2-methylbutanoyl)morpholin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-(2-cyano-2-methylbutanoyl)morpholin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-(2-cyano-2-methylbutanoyl)morpholin-2-yl]acetate is CCC(C)(C#N)C(=O)N1CCOC(CC(=O)OC)C1.
What is the InChIKey of methyl 2-[4-(2-cyano-2-methylbutanoyl)morpholin-2-yl]acetate?
The InChIKey is MKCQFVULDMAALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-4-13(2,9-14)12(17)15-5-6-19-10(8-15)7-11(16)18-3/h10H,4-8H2,1-3H3.
What are the key properties of methyl 2-[4-(2-cyano-2-methylbutanoyl)morpholin-2-yl]acetate?
methyl 2-[4-(2-cyano-2-methylbutanoyl)morpholin-2-yl]acetate has a molecular weight of 268.31 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-cyano-2-methylbutanoyl)morpholin-2-yl]acetate is sourced from PubChem (CID 115534498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).