ethane;ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate

C16H26F2N2O3 — CID 170756090

IUPACethane;ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate
SMILESCC.CCOC(=O)C1CNCC12CN(C(=O)C1(C)CC1(F)F)C2
InChIInChI=1S/C14H20F2N2O3.C2H6/c1-3-21-10(19)9-4-17-6-13(9)7-18(8-13)11(20)12(2)5-14(12,15)16;1-2/h9,17H,3-8H2,1-2H3;1-2H3
InChIKeyAPSTUSUUDBDDLL-UHFFFAOYSA-N
MW332.39 g/mol
LogP1.67
Rot. Bonds3

About ethane;ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate

ethane;ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate (PubChem CID 170756090) has the molecular formula C16H26F2N2O3 and a molecular weight of 332.39 g/mol. Its IUPAC name is ethane;ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate
PubChem CID170756090
Molecular FormulaC16H26F2N2O3
Molecular Weight332.39 g/mol
Exact Mass332.19
IUPAC Nameethane;ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate
SMILESCC.CCOC(=O)C1CNCC12CN(C(=O)C1(C)CC1(F)F)C2
InChIInChI=1S/C14H20F2N2O3.C2H6/c1-3-21-10(19)9-4-17-6-13(9)7-18(8-13)11(20)12(2)5-14(12,15)16;1-2/h9,17H,3-8H2,1-2H3;1-2H3
InChIKeyAPSTUSUUDBDDLL-UHFFFAOYSA-N
XLogP1.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate?
The IUPAC name of ethane;ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate (CID 170756090) is ethane;ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate.
What is the SMILES notation for ethane;ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate?
The canonical SMILES for ethane;ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate is CC.CCOC(=O)C1CNCC12CN(C(=O)C1(C)CC1(F)F)C2.
What is the InChIKey of ethane;ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate?
The InChIKey is APSTUSUUDBDDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O3.C2H6/c1-3-21-10(19)9-4-17-6-13(9)7-18(8-13)11(20)12(2)5-14(12,15)16;1-2/h9,17H,3-8H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate?
ethane;ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate has a molecular weight of 332.39 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylate is sourced from PubChem (CID 170756090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).