tert-butyl 2-[[2,2-difluoro-2-[2-(4-nitrophenoxy)phenoxy]acetyl]amino]acetate

C20H20F2N2O7 — CID 58929127

IUPACtert-butyl 2-[[2,2-difluoro-2-[2-(4-nitrophenoxy)phenoxy]acetyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)C(F)(F)Oc1ccccc1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20F2N2O7/c1-19(2,3)31-17(25)12-23-18(26)20(21,22)30-16-7-5-4-6-15(16)29-14-10-8-13(9-11-14)24(27)28/h4-11H,12H2,1-3H3,(H,23,26)
InChIKeyJAKFSCBWFKCBAG-UHFFFAOYSA-N
MW438.38 g/mol
LogP3.82
Rot. Bonds8

About tert-butyl 2-[[2,2-difluoro-2-[2-(4-nitrophenoxy)phenoxy]acetyl]amino]acetate

tert-butyl 2-[[2,2-difluoro-2-[2-(4-nitrophenoxy)phenoxy]acetyl]amino]acetate (PubChem CID 58929127) has the molecular formula C20H20F2N2O7 and a molecular weight of 438.38 g/mol. Its IUPAC name is tert-butyl 2-[[2,2-difluoro-2-[2-(4-nitrophenoxy)phenoxy]acetyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2,2-difluoro-2-[2-(4-nitrophenoxy)phenoxy]acetyl]amino]acetate
PubChem CID58929127
Molecular FormulaC20H20F2N2O7
Molecular Weight438.38 g/mol
Exact Mass438.12
IUPAC Nametert-butyl 2-[[2,2-difluoro-2-[2-(4-nitrophenoxy)phenoxy]acetyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)C(F)(F)Oc1ccccc1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20F2N2O7/c1-19(2,3)31-17(25)12-23-18(26)20(21,22)30-16-7-5-4-6-15(16)29-14-10-8-13(9-11-14)24(27)28/h4-11H,12H2,1-3H3,(H,23,26)
InChIKeyJAKFSCBWFKCBAG-UHFFFAOYSA-N
XLogP3.82
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[2,2-difluoro-2-[2-(4-nitrophenoxy)phenoxy]acetyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-difluoro-N-[2-(methylamino)-2-oxoethyl]-2-[2-(4-nitrophenoxy)phenoxy]acetamide
CID 58929157
2-methyl-2-[2-(4-nitrophenoxy)phenoxy]-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 58929081
N-(3-imidazol-1-ylpropyl)-2-methyl-2-[2-(4-nitrophenoxy)phenoxy]propanamide
CID 58929138
1-[2-(4-nitrophenoxy)phenyl]ethanone
CID 7040232
N,N-dimethyl-2-(4-nitrophenoxy)benzamide
CID 70538094
N-methyl-1-[2-(4-nitrophenoxy)phenyl]methanamine
CID 54915610
1-[1,1,1,3,3,3-hexafluoro-2-[2-(4-nitrophenoxy)phenyl]propan-2-yl]-2-(4-nitrophenoxy)benzene
CID 139816676
2-(4-nitrophenoxy)benzoic acid
CID 139059188
tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate
CID 22981071
N-[4-(2-methoxyphenoxy)phenyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 24529878
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
3-methyl-3-(4-nitrophenoxy)-1-phenylbutan-2-one
CID 158264769

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2,2-difluoro-2-[2-(4-nitrophenoxy)phenoxy]acetyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[2,2-difluoro-2-[2-(4-nitrophenoxy)phenoxy]acetyl]amino]acetate (CID 58929127) is tert-butyl 2-[[2,2-difluoro-2-[2-(4-nitrophenoxy)phenoxy]acetyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[2,2-difluoro-2-[2-(4-nitrophenoxy)phenoxy]acetyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[2,2-difluoro-2-[2-(4-nitrophenoxy)phenoxy]acetyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)C(F)(F)Oc1ccccc1Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl 2-[[2,2-difluoro-2-[2-(4-nitrophenoxy)phenoxy]acetyl]amino]acetate?
The InChIKey is JAKFSCBWFKCBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O7/c1-19(2,3)31-17(25)12-23-18(26)20(21,22)30-16-7-5-4-6-15(16)29-14-10-8-13(9-11-14)24(27)28/h4-11H,12H2,1-3H3,(H,23,26).
What are the key properties of tert-butyl 2-[[2,2-difluoro-2-[2-(4-nitrophenoxy)phenoxy]acetyl]amino]acetate?
tert-butyl 2-[[2,2-difluoro-2-[2-(4-nitrophenoxy)phenoxy]acetyl]amino]acetate has a molecular weight of 438.38 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2,2-difluoro-2-[2-(4-nitrophenoxy)phenoxy]acetyl]amino]acetate is sourced from PubChem (CID 58929127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).