methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-3-carboxylate;2,2,2-trifluoroacetic acid

C12H19F3N2O6 — CID 167720931

IUPACmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H18N2O4.C2HF3O2/c1-9(2,3)16-8(14)12-10(5-11-6-10)7(13)15-4;3-2(4,5)1(6)7/h11H,5-6H2,1-4H3,(H,12,14);(H,6,7)
InChIKeyYEOHWDRYMUAWPK-UHFFFAOYSA-N
MW344.29 g/mol
LogP0.66
Rot. Bonds2

About methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-3-carboxylate;2,2,2-trifluoroacetic acid

methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 167720931) has the molecular formula C12H19F3N2O6 and a molecular weight of 344.29 g/mol. Its IUPAC name is methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID167720931
Molecular FormulaC12H19F3N2O6
Molecular Weight344.29 g/mol
Exact Mass344.12
IUPAC Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H18N2O4.C2HF3O2/c1-9(2,3)16-8(14)12-10(5-11-6-10)7(13)15-4;3-2(4,5)1(6)7/h11H,5-6H2,1-4H3,(H,12,14);(H,6,7)
InChIKeyYEOHWDRYMUAWPK-UHFFFAOYSA-N
XLogP0.66
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-3-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
CID 59614777
bis(methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate);oxalate
CID 126961471
methyl (1R,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate
CID 124634842
cis-trimethyl (1S,2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1,2,4-tricarboxylate
CID 10618437
tert-butyl N-[3-(fluoromethyl)azetidin-3-yl]carbamate
CID 135392464
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carboxylate
CID 171936546
dimethyl 7,15-bis[(2-methylpropan-2-yl)oxycarbonylamino]tetracyclo[7.7.2.05,17.013,18]octadeca-1(17),2,4,9,11,13(18)-hexaene-7,15-dicarboxylate
CID 100949582
tert-butyl N-[1-(1-hydroxyethenyl)cyclopropyl]carbamate
CID 70266871
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate
CID 135349998
tert-butyl N-[(3aR,6aS)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-6a-yl]carbamate;hydrochloride
CID 146155252
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-thiabicyclo[3.3.1]nonane-3-carboxylate
CID 171936553
tert-butyl N-[(3S)-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate
CID 92825862

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-3-carboxylate;2,2,2-trifluoroacetic acid (CID 167720931) is methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-3-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)C1(NC(=O)OC(C)(C)C)CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is YEOHWDRYMUAWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4.C2HF3O2/c1-9(2,3)16-8(14)12-10(5-11-6-10)7(13)15-4;3-2(4,5)1(6)7/h11H,5-6H2,1-4H3,(H,12,14);(H,6,7).
What are the key properties of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-3-carboxylate;2,2,2-trifluoroacetic acid?
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 344.29 g/mol, XLogP of 0.66, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167720931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).