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Tert-butyl N-[1-(3-amino-2,6-difluorophenyl)-2-methylpropan-2-yl]oxycarbonylcarbamate

C16H22F2N2O4 — CID 140859891

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[1-(3-amino-2,6-difluorophenyl)-2-methylpropan-2-yl]oxycarbonylcarbamate
SMILESCC(C)(C)OC(=O)NC(=O)OC(C)(C)Cc1c(F)ccc(N)c1F
InChIInChI=1S/C16H22F2N2O4/c1-15(2,3)23-13(21)20-14(22)24-16(4,5)8-9-10(17)6-7-11(19)12(9)18/h6-7H,8,19H2,1-5H3,(H,20,21,22)
InChIKeyMOHAIBUPUZMJQV-UHFFFAOYSA-N
MW344.36 g/mol
LogP3.53
Rot. Bonds3

About Tert-butyl N-[1-(3-amino-2,6-difluorophenyl)-2-methylpropan-2-yl]oxycarbonylcarbamate

Tert-butyl N-[1-(3-amino-2,6-difluorophenyl)-2-methylpropan-2-yl]oxycarbonylcarbamate (PubChem CID 140859891) has the molecular formula C16H22F2N2O4 and a molecular weight of 344.36 g/mol. Its IUPAC name is tert-butyl N-[1-(3-amino-2,6-difluorophenyl)-2-methylpropan-2-yl]oxycarbonylcarbamate.

Molecular Properties

Compound NameTert-butyl N-[1-(3-amino-2,6-difluorophenyl)-2-methylpropan-2-yl]oxycarbonylcarbamate
PubChem CID140859891
Molecular FormulaC16H22F2N2O4
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Nametert-butyl N-[1-(3-amino-2,6-difluorophenyl)-2-methylpropan-2-yl]oxycarbonylcarbamate
SMILESCC(C)(C)OC(=O)NC(=O)OC(C)(C)Cc1c(F)ccc(N)c1F
InChIInChI=1S/C16H22F2N2O4/c1-15(2,3)23-13(21)20-14(22)24-16(4,5)8-9-10(17)6-7-11(19)12(9)18/h6-7H,8,19H2,1-5H3,(H,20,21,22)
InChIKeyMOHAIBUPUZMJQV-UHFFFAOYSA-N
XLogP3.53
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[1-(3-amino-2,6-difluorophenyl)-2-methylpropan-2-yl]oxycarbonylcarbamate?
The IUPAC name of Tert-butyl N-[1-(3-amino-2,6-difluorophenyl)-2-methylpropan-2-yl]oxycarbonylcarbamate (CID 140859891) is tert-butyl N-[1-(3-amino-2,6-difluorophenyl)-2-methylpropan-2-yl]oxycarbonylcarbamate.
What is the SMILES notation for Tert-butyl N-[1-(3-amino-2,6-difluorophenyl)-2-methylpropan-2-yl]oxycarbonylcarbamate?
The canonical SMILES for Tert-butyl N-[1-(3-amino-2,6-difluorophenyl)-2-methylpropan-2-yl]oxycarbonylcarbamate is CC(C)(C)OC(=O)NC(=O)OC(C)(C)Cc1c(F)ccc(N)c1F.
What is the InChIKey of Tert-butyl N-[1-(3-amino-2,6-difluorophenyl)-2-methylpropan-2-yl]oxycarbonylcarbamate?
The InChIKey is MOHAIBUPUZMJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O4/c1-15(2,3)23-13(21)20-14(22)24-16(4,5)8-9-10(17)6-7-11(19)12(9)18/h6-7H,8,19H2,1-5H3,(H,20,21,22).
What are the key properties of Tert-butyl N-[1-(3-amino-2,6-difluorophenyl)-2-methylpropan-2-yl]oxycarbonylcarbamate?
Tert-butyl N-[1-(3-amino-2,6-difluorophenyl)-2-methylpropan-2-yl]oxycarbonylcarbamate has a molecular weight of 344.36 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[1-(3-amino-2,6-difluorophenyl)-2-methylpropan-2-yl]oxycarbonylcarbamate is sourced from PubChem (CID 140859891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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