tert-butyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2,7-diazaspiro[3.4]octane-2-carboxylate

C14H22F3N3O3 — CID 130066979

IUPACtert-butyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CNCC2CNC(=O)C(F)(F)F)C1
InChIInChI=1S/C14H22F3N3O3/c1-12(2,3)23-11(22)20-7-13(8-20)6-18-4-9(13)5-19-10(21)14(15,16)17/h9,18H,4-8H2,1-3H3,(H,19,21)
InChIKeyMEWRVMMVDICCLT-UHFFFAOYSA-N
MW337.34 g/mol
LogP1.12
Rot. Bonds2

About tert-butyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2,7-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 130066979) has the molecular formula C14H22F3N3O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is tert-butyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2,7-diazaspiro[3.4]octane-2-carboxylate
PubChem CID130066979
Molecular FormulaC14H22F3N3O3
Molecular Weight337.34 g/mol
Exact Mass337.16
IUPAC Nametert-butyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CNCC2CNC(=O)C(F)(F)F)C1
InChIInChI=1S/C14H22F3N3O3/c1-12(2,3)23-11(22)20-7-13(8-20)6-18-4-9(13)5-19-10(21)14(15,16)17/h9,18H,4-8H2,1-3H3,(H,19,21)
InChIKeyMEWRVMMVDICCLT-UHFFFAOYSA-N
XLogP1.12
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2,7-diazaspiro[3.4]octane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 1-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166137172
tert-butyl 5-hydroxy-2,8-diazaspiro[3.5]nonane-2-carboxylate
CID 82386806
tert-butyl N-[[(3S,4S)-4-fluoro-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate
CID 167715942
tert-butyl 2-amino-5-azaspiro[2.3]hexane-5-carboxylate
CID 83831540
tert-butyl 4-hydroxy-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 83488546
tert-butyl (2R)-2-(hydroxymethyl)-5-azaspiro[2.3]hexane-5-carboxylate
CID 129408071
methyl (3S,4S)-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride
CID 138040332
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
2-O-tert-butyl 9-O-ethyl 2,7-diazaspiro[4.4]nonane-2,9-dicarboxylate
CID 71305548
2-O-tert-butyl 9-O-ethyl (5R,9R)-2,7-diazaspiro[4.4]nonane-2,9-dicarboxylate
CID 97111372
tert-butyl (3aR)-3a-(trifluoromethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 134715872
tert-butyl 3-amino-3-(trifluoromethyl)azetidine-1-carboxylate
CID 50986404

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
The IUPAC name of tert-butyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 130066979) is tert-butyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2,7-diazaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2,7-diazaspiro[3.4]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CNCC2CNC(=O)C(F)(F)F)C1.
What is the InChIKey of tert-butyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
The InChIKey is MEWRVMMVDICCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3O3/c1-12(2,3)23-11(22)20-7-13(8-20)6-18-4-9(13)5-19-10(21)14(15,16)17/h9,18H,4-8H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
tert-butyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 337.34 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 130066979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).