methyl 4-(1-cyanocyclobutanecarbonyl)morpholine-3-carboxylate

C12H16N2O4 — CID 104774578

IUPACmethyl 4-(1-cyanocyclobutanecarbonyl)morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1C(=O)C1(C#N)CCC1
InChIInChI=1S/C12H16N2O4/c1-17-10(15)9-7-18-6-5-14(9)11(16)12(8-13)3-2-4-12/h9H,2-7H2,1H3
InChIKeyWTLQGEIBWQBZGH-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.08
Rot. Bonds2

About methyl 4-(1-cyanocyclobutanecarbonyl)morpholine-3-carboxylate

methyl 4-(1-cyanocyclobutanecarbonyl)morpholine-3-carboxylate (PubChem CID 104774578) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 4-(1-cyanocyclobutanecarbonyl)morpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-cyanocyclobutanecarbonyl)morpholine-3-carboxylate
PubChem CID104774578
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl 4-(1-cyanocyclobutanecarbonyl)morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1C(=O)C1(C#N)CCC1
InChIInChI=1S/C12H16N2O4/c1-17-10(15)9-7-18-6-5-14(9)11(16)12(8-13)3-2-4-12/h9H,2-7H2,1H3
InChIKeyWTLQGEIBWQBZGH-UHFFFAOYSA-N
XLogP0.08
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-cyanocyclobutanecarbonyl)morpholine-3-carboxamide
CID 83102195
4-(1-cyanocyclopentanecarbonyl)-N-propylmorpholine-3-carboxamide
CID 83096887
methyl 4-(2,2-dimethylpropanoyl)morpholine-3-carboxylate
CID 104774844
methyl 4-(2,2-dimethylcyclopropanecarbonyl)morpholine-3-carboxylate
CID 103837995
3-(3-methoxycarbonylmorpholine-4-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 104774518
methyl 4-(2,2-difluoroacetyl)morpholine-3-carboxylate
CID 103514384
methyl 4-(oxane-3-carbonyl)morpholine-3-carboxylate
CID 113247602
methyl 4-(2,3-dimethylbutanoyl)morpholine-3-carboxylate
CID 115670189
3-methyl-1-(3-methylmorpholine-4-carbonyl)cyclobutane-1-carbonitrile
CID 80599333
methyl 4-(4-methylpentanoyl)morpholine-3-carboxylate
CID 115670163
methyl (3R)-4-(2-cyanoethyl)morpholine-3-carboxylate
CID 97300104
ethane;methyl 4-methylmorpholine-3-carboxylate
CID 144576536

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-cyanocyclobutanecarbonyl)morpholine-3-carboxylate?
The IUPAC name of methyl 4-(1-cyanocyclobutanecarbonyl)morpholine-3-carboxylate (CID 104774578) is methyl 4-(1-cyanocyclobutanecarbonyl)morpholine-3-carboxylate.
What is the SMILES notation for methyl 4-(1-cyanocyclobutanecarbonyl)morpholine-3-carboxylate?
The canonical SMILES for methyl 4-(1-cyanocyclobutanecarbonyl)morpholine-3-carboxylate is COC(=O)C1COCCN1C(=O)C1(C#N)CCC1.
What is the InChIKey of methyl 4-(1-cyanocyclobutanecarbonyl)morpholine-3-carboxylate?
The InChIKey is WTLQGEIBWQBZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-17-10(15)9-7-18-6-5-14(9)11(16)12(8-13)3-2-4-12/h9H,2-7H2,1H3.
What are the key properties of methyl 4-(1-cyanocyclobutanecarbonyl)morpholine-3-carboxylate?
methyl 4-(1-cyanocyclobutanecarbonyl)morpholine-3-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-cyanocyclobutanecarbonyl)morpholine-3-carboxylate is sourced from PubChem (CID 104774578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).