tert-butyl 2-[N-(2-aminoacetyl)-3-(trifluoromethoxy)anilino]acetate

C15H19F3N2O4 — CID 19001931

IUPACtert-butyl 2-[N-(2-aminoacetyl)-3-(trifluoromethoxy)anilino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)CN)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H19F3N2O4/c1-14(2,3)24-13(22)9-20(12(21)8-19)10-5-4-6-11(7-10)23-15(16,17)18/h4-7H,8-9,19H2,1-3H3
InChIKeyQYPWTJTTWZTNSQ-UHFFFAOYSA-N
MW348.32 g/mol
LogP2.22
Rot. Bonds5

About tert-butyl 2-[N-(2-aminoacetyl)-3-(trifluoromethoxy)anilino]acetate

tert-butyl 2-[N-(2-aminoacetyl)-3-(trifluoromethoxy)anilino]acetate (PubChem CID 19001931) has the molecular formula C15H19F3N2O4 and a molecular weight of 348.32 g/mol. Its IUPAC name is tert-butyl 2-[N-(2-aminoacetyl)-3-(trifluoromethoxy)anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[N-(2-aminoacetyl)-3-(trifluoromethoxy)anilino]acetate
PubChem CID19001931
Molecular FormulaC15H19F3N2O4
Molecular Weight348.32 g/mol
Exact Mass348.13
IUPAC Nametert-butyl 2-[N-(2-aminoacetyl)-3-(trifluoromethoxy)anilino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)CN)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H19F3N2O4/c1-14(2,3)24-13(22)9-20(12(21)8-19)10-5-4-6-11(7-10)23-15(16,17)18/h4-7H,8-9,19H2,1-3H3
InChIKeyQYPWTJTTWZTNSQ-UHFFFAOYSA-N
XLogP2.22
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(difluoromethoxy)anilino]acetate
CID 59029315
N-butyl-3,3-dimethyl-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 18736042
tert-butyl 2-[3-fluoro-N-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]anilino]acetate
CID 68618549
N-pentan-3-yl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 142120433
1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethoxy)phenyl]thiourea
CID 21480066
N-(ethoxymethyl)-2-methylsulfinyl-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 54449322
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-[(3-methoxyphenyl)methoxy]anilino]acetate
CID 59029218
tert-butyl 2-(N-(2,6-dichlorobenzoyl)-3-phenylmethoxyanilino)acetate
CID 59029176
tert-butyl 2-(3-acetyl-N-(2,6-difluorobenzoyl)anilino)acetate
CID 59029264
tert-butyl N-[[3-(trifluoromethoxy)phenyl]methylidene]carbamate
CID 123544531
N-butan-2-yl-N-methyl-3-(trifluoromethoxy)aniline
CID 142120917
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3,4-difluorophenyl)anilino]acetate
CID 59029180

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[N-(2-aminoacetyl)-3-(trifluoromethoxy)anilino]acetate?
The IUPAC name of tert-butyl 2-[N-(2-aminoacetyl)-3-(trifluoromethoxy)anilino]acetate (CID 19001931) is tert-butyl 2-[N-(2-aminoacetyl)-3-(trifluoromethoxy)anilino]acetate.
What is the SMILES notation for tert-butyl 2-[N-(2-aminoacetyl)-3-(trifluoromethoxy)anilino]acetate?
The canonical SMILES for tert-butyl 2-[N-(2-aminoacetyl)-3-(trifluoromethoxy)anilino]acetate is CC(C)(C)OC(=O)CN(C(=O)CN)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-[N-(2-aminoacetyl)-3-(trifluoromethoxy)anilino]acetate?
The InChIKey is QYPWTJTTWZTNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O4/c1-14(2,3)24-13(22)9-20(12(21)8-19)10-5-4-6-11(7-10)23-15(16,17)18/h4-7H,8-9,19H2,1-3H3.
What are the key properties of tert-butyl 2-[N-(2-aminoacetyl)-3-(trifluoromethoxy)anilino]acetate?
tert-butyl 2-[N-(2-aminoacetyl)-3-(trifluoromethoxy)anilino]acetate has a molecular weight of 348.32 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[N-(2-aminoacetyl)-3-(trifluoromethoxy)anilino]acetate is sourced from PubChem (CID 19001931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).