tert-butyl N-[5-(2-aminooxyethyl)-2,3-difluorophenyl]carbamate

C13H18F2N2O3 — CID 117111440

IUPACtert-butyl N-[5-(2-aminooxyethyl)-2,3-difluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CCON)cc(F)c1F
InChIInChI=1S/C13H18F2N2O3/c1-13(2,3)20-12(18)17-10-7-8(4-5-19-16)6-9(14)11(10)15/h6-7H,4-5,16H2,1-3H3,(H,17,18)
InChIKeyCZGCMIOIZYVQFU-UHFFFAOYSA-N
MW288.29 g/mol
LogP2.74
Rot. Bonds4

About tert-butyl N-[5-(2-aminooxyethyl)-2,3-difluorophenyl]carbamate

tert-butyl N-[5-(2-aminooxyethyl)-2,3-difluorophenyl]carbamate (PubChem CID 117111440) has the molecular formula C13H18F2N2O3 and a molecular weight of 288.29 g/mol. Its IUPAC name is tert-butyl N-[5-(2-aminooxyethyl)-2,3-difluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(2-aminooxyethyl)-2,3-difluorophenyl]carbamate
PubChem CID117111440
Molecular FormulaC13H18F2N2O3
Molecular Weight288.29 g/mol
Exact Mass288.13
IUPAC Nametert-butyl N-[5-(2-aminooxyethyl)-2,3-difluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CCON)cc(F)c1F
InChIInChI=1S/C13H18F2N2O3/c1-13(2,3)20-12(18)17-10-7-8(4-5-19-16)6-9(14)11(10)15/h6-7H,4-5,16H2,1-3H3,(H,17,18)
InChIKeyCZGCMIOIZYVQFU-UHFFFAOYSA-N
XLogP2.74
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2,3-difluoro-5-(2-hydroxypropan-2-yl)phenyl]carbamate
CID 117113919
tert-butyl N-(2,3-difluoro-5-methoxyphenyl)carbamate
CID 67813213
methyl 3,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 177331943
tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate
CID 84701954
tert-butyl N-[5-(4-aminobutyl)-2-fluorophenyl]carbamate
CID 117453895
tert-butyl N-(2,3,5-trifluoro-4-methylphenyl)carbamate
CID 170026832
tert-butyl N-[2-fluoro-5-(3-oxopropyl)phenyl]carbamate
CID 117421608
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117426191
tert-butyl N-[2,3,4-trifluoro-5-(3-methoxypropanoylamino)phenyl]carbamate
CID 136562270
4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
CID 117478859
tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate
CID 169077590
tert-butyl N-(2,3-difluoro-5-piperidin-4-ylphenyl)carbamate
CID 117116565

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(2-aminooxyethyl)-2,3-difluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[5-(2-aminooxyethyl)-2,3-difluorophenyl]carbamate (CID 117111440) is tert-butyl N-[5-(2-aminooxyethyl)-2,3-difluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(2-aminooxyethyl)-2,3-difluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(2-aminooxyethyl)-2,3-difluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(CCON)cc(F)c1F.
What is the InChIKey of tert-butyl N-[5-(2-aminooxyethyl)-2,3-difluorophenyl]carbamate?
The InChIKey is CZGCMIOIZYVQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O3/c1-13(2,3)20-12(18)17-10-7-8(4-5-19-16)6-9(14)11(10)15/h6-7H,4-5,16H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[5-(2-aminooxyethyl)-2,3-difluorophenyl]carbamate?
tert-butyl N-[5-(2-aminooxyethyl)-2,3-difluorophenyl]carbamate has a molecular weight of 288.29 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(2-aminooxyethyl)-2,3-difluorophenyl]carbamate is sourced from PubChem (CID 117111440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).