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

C19H27F3N2O5 — CID 170756477

IUPAC7-O-tert-butyl 5-O-ethyl 2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5,7-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2
InChIInChI=1S/C19H27F3N2O5/c1-5-28-13(25)12-8-23(15(27)29-16(2,3)4)9-17(12)10-24(11-17)14(26)18(6-7-18)19(20,21)22/h12H,5-11H2,1-4H3
InChIKeyPBWVLQKIZQSEJB-UHFFFAOYSA-N
MW420.43 g/mol
LogP2.59
Rot. Bonds3

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

7-O-tert-butyl 5-O-ethyl 2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5,7-dicarboxylate (PubChem CID 170756477) has the molecular formula C19H27F3N2O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is 7-O-tert-butyl 5-O-ethyl 2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 5-O-ethyl 2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5,7-dicarboxylate
PubChem CID170756477
Molecular FormulaC19H27F3N2O5
Molecular Weight420.43 g/mol
Exact Mass420.19
IUPAC Name7-O-tert-butyl 5-O-ethyl 2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5,7-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2
InChIInChI=1S/C19H27F3N2O5/c1-5-28-13(25)12-8-23(15(27)29-16(2,3)4)9-17(12)10-24(11-17)14(26)18(6-7-18)19(20,21)22/h12H,5-11H2,1-4H3
InChIKeyPBWVLQKIZQSEJB-UHFFFAOYSA-N
XLogP2.59
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.59
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-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 5-O-ethyl 2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5,7-dicarboxylate (CID 170756477) is 7-O-tert-butyl 5-O-ethyl 2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 5-O-ethyl 2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 5-O-ethyl 2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5,7-dicarboxylate is CCOC(=O)C1CN(C(=O)OC(C)(C)C)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2.
What is the InChIKey of 7-O-tert-butyl 5-O-ethyl 2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5,7-dicarboxylate?
The InChIKey is PBWVLQKIZQSEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O5/c1-5-28-13(25)12-8-23(15(27)29-16(2,3)4)9-17(12)10-24(11-17)14(26)18(6-7-18)19(20,21)22/h12H,5-11H2,1-4H3.
What are the key properties of 7-O-tert-butyl 5-O-ethyl 2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5,7-dicarboxylate?
7-O-tert-butyl 5-O-ethyl 2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5,7-dicarboxylate has a molecular weight of 420.43 g/mol, XLogP of 2.59, 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-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5,7-dicarboxylate is sourced from PubChem (CID 170756477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).