7-O-tert-butyl 5-O-ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5,7-dicarboxylate

C19H28F2N2O5 — CID 170756205

IUPAC7-O-tert-butyl 5-O-ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5,7-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CC12CN(C(=O)C1(C)CC1(F)F)C2
InChIInChI=1S/C19H28F2N2O5/c1-6-27-13(24)12-7-22(15(26)28-16(2,3)4)9-18(12)10-23(11-18)14(25)17(5)8-19(17,20)21/h12H,6-11H2,1-5H3
InChIKeyBLWWQMLYOOQZIG-UHFFFAOYSA-N
MW402.44 g/mol
LogP2.29
Rot. Bonds3

About 7-O-tert-butyl 5-O-ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5,7-dicarboxylate

7-O-tert-butyl 5-O-ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5,7-dicarboxylate (PubChem CID 170756205) has the molecular formula C19H28F2N2O5 and a molecular weight of 402.44 g/mol. Its IUPAC name is 7-O-tert-butyl 5-O-ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 5-O-ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5,7-dicarboxylate
PubChem CID170756205
Molecular FormulaC19H28F2N2O5
Molecular Weight402.44 g/mol
Exact Mass402.20
IUPAC Name7-O-tert-butyl 5-O-ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5,7-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CC12CN(C(=O)C1(C)CC1(F)F)C2
InChIInChI=1S/C19H28F2N2O5/c1-6-27-13(24)12-7-22(15(26)28-16(2,3)4)9-18(12)10-23(11-18)14(25)17(5)8-19(17,20)21/h12H,6-11H2,1-5H3
InChIKeyBLWWQMLYOOQZIG-UHFFFAOYSA-N
XLogP2.29
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 5-O-ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 5-O-ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5,7-dicarboxylate (CID 170756205) is 7-O-tert-butyl 5-O-ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 5-O-ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 5-O-ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5,7-dicarboxylate is CCOC(=O)C1CN(C(=O)OC(C)(C)C)CC12CN(C(=O)C1(C)CC1(F)F)C2.
What is the InChIKey of 7-O-tert-butyl 5-O-ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5,7-dicarboxylate?
The InChIKey is BLWWQMLYOOQZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N2O5/c1-6-27-13(24)12-7-22(15(26)28-16(2,3)4)9-18(12)10-23(11-18)14(25)17(5)8-19(17,20)21/h12H,6-11H2,1-5H3.
What are the key properties of 7-O-tert-butyl 5-O-ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5,7-dicarboxylate?
7-O-tert-butyl 5-O-ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5,7-dicarboxylate has a molecular weight of 402.44 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 5-O-ethyl 2-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5,7-dicarboxylate is sourced from PubChem (CID 170756205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).