ethyl 2-methyl-2-(3-methyl-1-oxo-2,54-diazaspiro[4.51]hexapentacontan-54-yl)propanoate

C61H118N2O3 — CID 90463215

IUPACethyl 2-methyl-2-(3-methyl-1-oxo-2,54-diazaspiro[4.51]hexapentacontan-54-yl)propanoate
SMILESCCOC(=O)C(C)(C)N1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC2(CC1)CC(C)NC2=O
InChIInChI=1S/C61H118N2O3/c1-5-66-59(65)60(3,4)63-54-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-61(53-55-63)56-57(2)62-58(61)64/h57H,5-56H2,1-4H3,(H,62,64)
InChIKeyOCBWBBLDSVBZNT-UHFFFAOYSA-N
MW927.63 g/mol
LogP19.26
Rot. Bonds3

About ethyl 2-methyl-2-(3-methyl-1-oxo-2,54-diazaspiro[4.51]hexapentacontan-54-yl)propanoate

ethyl 2-methyl-2-(3-methyl-1-oxo-2,54-diazaspiro[4.51]hexapentacontan-54-yl)propanoate (PubChem CID 90463215) has the molecular formula C61H118N2O3 and a molecular weight of 927.63 g/mol. Its IUPAC name is ethyl 2-methyl-2-(3-methyl-1-oxo-2,54-diazaspiro[4.51]hexapentacontan-54-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(3-methyl-1-oxo-2,54-diazaspiro[4.51]hexapentacontan-54-yl)propanoate
PubChem CID90463215
Molecular FormulaC61H118N2O3
Molecular Weight927.63 g/mol
Exact Mass926.91
IUPAC Nameethyl 2-methyl-2-(3-methyl-1-oxo-2,54-diazaspiro[4.51]hexapentacontan-54-yl)propanoate
SMILESCCOC(=O)C(C)(C)N1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC2(CC1)CC(C)NC2=O
InChIInChI=1S/C61H118N2O3/c1-5-66-59(65)60(3,4)63-54-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-61(53-55-63)56-57(2)62-58(61)64/h57H,5-56H2,1-4H3,(H,62,64)
InChIKeyOCBWBBLDSVBZNT-UHFFFAOYSA-N
XLogP19.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.63
LogP ≤ 519.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(3-methyl-1-oxo-2,54-diazaspiro[4.51]hexapentacontan-54-yl)propanoate?
The IUPAC name of ethyl 2-methyl-2-(3-methyl-1-oxo-2,54-diazaspiro[4.51]hexapentacontan-54-yl)propanoate (CID 90463215) is ethyl 2-methyl-2-(3-methyl-1-oxo-2,54-diazaspiro[4.51]hexapentacontan-54-yl)propanoate.
What is the SMILES notation for ethyl 2-methyl-2-(3-methyl-1-oxo-2,54-diazaspiro[4.51]hexapentacontan-54-yl)propanoate?
The canonical SMILES for ethyl 2-methyl-2-(3-methyl-1-oxo-2,54-diazaspiro[4.51]hexapentacontan-54-yl)propanoate is CCOC(=O)C(C)(C)N1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC2(CC1)CC(C)NC2=O.
What is the InChIKey of ethyl 2-methyl-2-(3-methyl-1-oxo-2,54-diazaspiro[4.51]hexapentacontan-54-yl)propanoate?
The InChIKey is OCBWBBLDSVBZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H118N2O3/c1-5-66-59(65)60(3,4)63-54-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-61(53-55-63)56-57(2)62-58(61)64/h57H,5-56H2,1-4H3,(H,62,64).
What are the key properties of ethyl 2-methyl-2-(3-methyl-1-oxo-2,54-diazaspiro[4.51]hexapentacontan-54-yl)propanoate?
ethyl 2-methyl-2-(3-methyl-1-oxo-2,54-diazaspiro[4.51]hexapentacontan-54-yl)propanoate has a molecular weight of 927.63 g/mol, XLogP of 19.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(3-methyl-1-oxo-2,54-diazaspiro[4.51]hexapentacontan-54-yl)propanoate is sourced from PubChem (CID 90463215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).