[9-(cyanomethyl)-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate

C18H30N2O4 — CID 57177142

IUPAC[9-(cyanomethyl)-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate
SMILESCC(=O)OCC1(C)COC2(CC(C)(C)N(CC#N)C(C)(C)C2)OC1
InChIInChI=1S/C18H30N2O4/c1-14(21)22-11-17(6)12-23-18(24-13-17)9-15(2,3)20(8-7-19)16(4,5)10-18/h8-13H2,1-6H3
InChIKeyDBURZYIWFMFCOT-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.48
Rot. Bonds3

About [9-(cyanomethyl)-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate

[9-(cyanomethyl)-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate (PubChem CID 57177142) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is [9-(cyanomethyl)-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate.

Molecular Properties

Compound Name[9-(cyanomethyl)-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate
PubChem CID57177142
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Name[9-(cyanomethyl)-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate
SMILESCC(=O)OCC1(C)COC2(CC(C)(C)N(CC#N)C(C)(C)C2)OC1
InChIInChI=1S/C18H30N2O4/c1-14(21)22-11-17(6)12-23-18(24-13-17)9-15(2,3)20(8-7-19)16(4,5)10-18/h8-13H2,1-6H3
InChIKeyDBURZYIWFMFCOT-UHFFFAOYSA-N
XLogP2.48
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [9-(cyanomethyl)-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate?
The IUPAC name of [9-(cyanomethyl)-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate (CID 57177142) is [9-(cyanomethyl)-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate.
What is the SMILES notation for [9-(cyanomethyl)-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate?
The canonical SMILES for [9-(cyanomethyl)-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate is CC(=O)OCC1(C)COC2(CC(C)(C)N(CC#N)C(C)(C)C2)OC1.
What is the InChIKey of [9-(cyanomethyl)-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate?
The InChIKey is DBURZYIWFMFCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-14(21)22-11-17(6)12-23-18(24-13-17)9-15(2,3)20(8-7-19)16(4,5)10-18/h8-13H2,1-6H3.
What are the key properties of [9-(cyanomethyl)-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate?
[9-(cyanomethyl)-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate has a molecular weight of 338.45 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(cyanomethyl)-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl acetate is sourced from PubChem (CID 57177142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).