tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate

C16H28FNO6 — CID 14859121

IUPACtert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate
SMILESCC(C)(C)OC(=O)C(F)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28FNO6/c1-14(2,3)22-11(19)10(17)18(12(20)23-15(4,5)6)13(21)24-16(7,8)9/h10H,1-9H3
InChIKeyPLXDCABNWALIFX-UHFFFAOYSA-N
MW349.40 g/mol
LogP3.80
Rot. Bonds2

About tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate

tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate (PubChem CID 14859121) has the molecular formula C16H28FNO6 and a molecular weight of 349.40 g/mol. Its IUPAC name is tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate.

Molecular Properties

Compound Nametert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate
PubChem CID14859121
Molecular FormulaC16H28FNO6
Molecular Weight349.40 g/mol
Exact Mass349.19
IUPAC Nametert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate
SMILESCC(C)(C)OC(=O)C(F)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28FNO6/c1-14(2,3)22-11(19)10(17)18(12(20)23-15(4,5)6)13(21)24-16(7,8)9/h10H,1-9H3
InChIKeyPLXDCABNWALIFX-UHFFFAOYSA-N
XLogP3.80
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-((tert-butoxycarbonyl)(methyl)amino)acetate
CID 14018930
Ethyl 2-{bis[(tert-butoxy)carbonyl]amino}-2-fluoroacetate
CID 13594882
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-[carbonofluoridoyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 143116885
Methyl 2-[2-fluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 177980609
Ethyl N-(tert-butoxycarbonyl)-N-methylglycinate
CID 10987718
2-[Bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetic acid
CID 14859122
tert-butyl N-(2-fluoro-2-oxoethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 15037819
Methyl 3-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 84727078
Tert-butyl 2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]acetate
CID 100668702
Methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]acetate
CID 171158898

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate?
The IUPAC name of tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate (CID 14859121) is tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate.
What is the SMILES notation for tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate?
The canonical SMILES for tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate is CC(C)(C)OC(=O)C(F)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate?
The InChIKey is PLXDCABNWALIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28FNO6/c1-14(2,3)22-11(19)10(17)18(12(20)23-15(4,5)6)13(21)24-16(7,8)9/h10H,1-9H3.
What are the key properties of tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate?
tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate has a molecular weight of 349.40 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate is sourced from PubChem (CID 14859121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).