tert-butyl (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate

C16H23F3N2O3 — CID 175981314

IUPACtert-butyl (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CNCC12CN(C(=O)C1(C(F)(F)F)CC1)C2
InChIInChI=1S/C16H23F3N2O3/c1-13(2,3)24-11(22)10-6-20-7-14(10)8-21(9-14)12(23)15(4-5-15)16(17,18)19/h10,20H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyFAUMVRMZYQDRBE-JTQLQIEISA-N
MW348.37 g/mol
LogP1.72
Rot. Bonds2

About tert-butyl (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate

tert-butyl (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate (PubChem CID 175981314) has the molecular formula C16H23F3N2O3 and a molecular weight of 348.37 g/mol. Its IUPAC name is tert-butyl (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate
PubChem CID175981314
Molecular FormulaC16H23F3N2O3
Molecular Weight348.37 g/mol
Exact Mass348.17
IUPAC Nametert-butyl (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CNCC12CN(C(=O)C1(C(F)(F)F)CC1)C2
InChIInChI=1S/C16H23F3N2O3/c1-13(2,3)24-11(22)10-6-20-7-14(10)8-21(9-14)12(23)15(4-5-15)16(17,18)19/h10,20H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyFAUMVRMZYQDRBE-JTQLQIEISA-N
XLogP1.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate?
The IUPAC name of tert-butyl (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate (CID 175981314) is tert-butyl (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate.
What is the SMILES notation for tert-butyl (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate?
The canonical SMILES for tert-butyl (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate is CC(C)(C)OC(=O)[C@@H]1CNCC12CN(C(=O)C1(C(F)(F)F)CC1)C2.
What is the InChIKey of tert-butyl (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate?
The InChIKey is FAUMVRMZYQDRBE-JTQLQIEISA-N. The full InChI is InChI=1S/C16H23F3N2O3/c1-13(2,3)24-11(22)10-6-20-7-14(10)8-21(9-14)12(23)15(4-5-15)16(17,18)19/h10,20H,4-9H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate?
tert-butyl (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate has a molecular weight of 348.37 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate is sourced from PubChem (CID 175981314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).