tert-butyl 2-[carbonofluoridoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

C13H22FNO5 — CID 143116885

IUPACtert-butyl 2-[carbonofluoridoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C(=O)F
InChIInChI=1S/C13H22FNO5/c1-12(2,3)19-9(16)7-15(11(14)18)8-10(17)20-13(4,5)6/h7-8H2,1-6H3
InChIKeyPNKTWKWSMJWIIF-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.06
Rot. Bonds4

About tert-butyl 2-[carbonofluoridoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

tert-butyl 2-[carbonofluoridoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (PubChem CID 143116885) has the molecular formula C13H22FNO5 and a molecular weight of 291.32 g/mol. Its IUPAC name is tert-butyl 2-[carbonofluoridoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[carbonofluoridoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
PubChem CID143116885
Molecular FormulaC13H22FNO5
Molecular Weight291.32 g/mol
Exact Mass291.15
IUPAC Nametert-butyl 2-[carbonofluoridoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C(=O)F
InChIInChI=1S/C13H22FNO5/c1-12(2,3)19-9(16)7-15(11(14)18)8-10(17)20-13(4,5)6/h7-8H2,1-6H3
InChIKeyPNKTWKWSMJWIIF-UHFFFAOYSA-N
XLogP2.06
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-{[(Tert-butoxy)carbonyl](ethyl)amino}acetic acid
CID 12991451
Methyl 2-([2-(tert-butoxy)-2-oxoethyl](2-methoxy-2-oxoethyl)amino)acetate
CID 62954172
2-{[(Tert-butoxy)carbonyl](2-methoxy-2-oxoethyl)amino}acetic acid
CID 87566391
Methyl 2-((tert-butoxycarbonyl)(methyl)amino)acetate
CID 14018930
Ethyl 2-{bis[(tert-butoxy)carbonyl]amino}-2-fluoroacetate
CID 13594882
Tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate
CID 14859121
Methyl 2-[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 11054434
Tert-butyl 3-fluoro-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 11833181
tert-butyl 2-(2,2,2-trifluoro-N-methylacetamido)acetate
CID 88580260
2-[2-Fluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 142194641
2-[[(2R)-2-fluoropropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 142194645
Tert-butyl 2-[methyl(2,2,2-trifluoroethyl)amino]acetate
CID 162685062

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[carbonofluoridoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[carbonofluoridoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (CID 143116885) is tert-butyl 2-[carbonofluoridoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[carbonofluoridoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[carbonofluoridoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C(=O)F.
What is the InChIKey of tert-butyl 2-[carbonofluoridoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The InChIKey is PNKTWKWSMJWIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FNO5/c1-12(2,3)19-9(16)7-15(11(14)18)8-10(17)20-13(4,5)6/h7-8H2,1-6H3.
What are the key properties of tert-butyl 2-[carbonofluoridoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
tert-butyl 2-[carbonofluoridoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate has a molecular weight of 291.32 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[carbonofluoridoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 143116885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).