methyl N-[1-(8-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methyl-1-oxobutan-2-yl]carbamate

C14H22N2O6 — CID 123478452

IUPACmethyl N-[1-(8-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CC2(CC1C=O)OCCO2)C(C)C
InChIInChI=1S/C14H22N2O6/c1-9(2)11(15-13(19)20-3)12(18)16-8-14(6-10(16)7-17)21-4-5-22-14/h7,9-11H,4-6,8H2,1-3H3,(H,15,19)
InChIKeyOUMILMCKORDZBS-UHFFFAOYSA-N
MW314.34 g/mol
LogP-0.09
Rot. Bonds4

About methyl N-[1-(8-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-(8-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123478452) has the molecular formula C14H22N2O6 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl N-[1-(8-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(8-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID123478452
Molecular FormulaC14H22N2O6
Molecular Weight314.34 g/mol
Exact Mass314.15
IUPAC Namemethyl N-[1-(8-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CC2(CC1C=O)OCCO2)C(C)C
InChIInChI=1S/C14H22N2O6/c1-9(2)11(15-13(19)20-3)12(18)16-8-14(6-10(16)7-17)21-4-5-22-14/h7,9-11H,4-6,8H2,1-3H3,(H,15,19)
InChIKeyOUMILMCKORDZBS-UHFFFAOYSA-N
XLogP-0.09
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(8-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-(8-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methyl-1-oxobutan-2-yl]carbamate (CID 123478452) is methyl N-[1-(8-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-(8-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-(8-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CC2(CC1C=O)OCCO2)C(C)C.
What is the InChIKey of methyl N-[1-(8-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is OUMILMCKORDZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O6/c1-9(2)11(15-13(19)20-3)12(18)16-8-14(6-10(16)7-17)21-4-5-22-14/h7,9-11H,4-6,8H2,1-3H3,(H,15,19).
What are the key properties of methyl N-[1-(8-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-(8-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 314.34 g/mol, XLogP of -0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(8-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123478452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).