tert-butyl N-[2-amino-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate

C13H16F2N2O3 — CID 58180376

IUPACtert-butyl N-[2-amino-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(N)=O)c1ccc(F)cc1F
InChIInChI=1S/C13H16F2N2O3/c1-13(2,3)20-12(19)17-10(11(16)18)8-5-4-7(14)6-9(8)15/h4-6,10H,1-3H3,(H2,16,18)(H,17,19)
InChIKeyGDTJTZDNTCPJRX-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.02
Rot. Bonds3

About tert-butyl N-[2-amino-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate

tert-butyl N-[2-amino-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate (PubChem CID 58180376) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is tert-butyl N-[2-amino-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-amino-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate
PubChem CID58180376
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Nametert-butyl N-[2-amino-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(N)=O)c1ccc(F)cc1F
InChIInChI=1S/C13H16F2N2O3/c1-13(2,3)20-12(19)17-10(11(16)18)8-5-4-7(14)6-9(8)15/h4-6,10H,1-3H3,(H2,16,18)(H,17,19)
InChIKeyGDTJTZDNTCPJRX-UHFFFAOYSA-N
XLogP2.02
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(2,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7015494
2-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 103820796
tert-butyl N-[2-amino-2-(2,4-difluorophenyl)ethyl]carbamate;hydrochloride
CID 76853764
tert-butyl N-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]carbamate
CID 178028591
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
methyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 90119449
tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)ethyl]carbamate
CID 125497588
[(1S,2S)-1-(2,4-difluorophenyl)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121463718
tert-butyl N-[3-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-3-oxopropyl]carbamate
CID 9225218
tert-butyl N-[(1S)-1-(2-chloro-5-fluorophenyl)-2-hydroxyethyl]carbamate
CID 125497690
methyl 3-(2,4-difluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118862794
methyl 2-(2,4-difluorophenyl)-2-(methylamino)acetate
CID 60787900

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-amino-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-amino-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate (CID 58180376) is tert-butyl N-[2-amino-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-amino-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-amino-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NC(C(N)=O)c1ccc(F)cc1F.
What is the InChIKey of tert-butyl N-[2-amino-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate?
The InChIKey is GDTJTZDNTCPJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-13(2,3)20-12(19)17-10(11(16)18)8-5-4-7(14)6-9(8)15/h4-6,10H,1-3H3,(H2,16,18)(H,17,19).
What are the key properties of tert-butyl N-[2-amino-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate?
tert-butyl N-[2-amino-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate has a molecular weight of 286.28 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-amino-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 58180376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).