tert-butyl N-(2-amino-3,5-difluorophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C16H22F2N2O4 — CID 122618961

IUPACtert-butyl N-(2-amino-3,5-difluorophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(F)cc(F)c1N
InChIInChI=1S/C16H22F2N2O4/c1-15(2,3)23-13(21)20(14(22)24-16(4,5)6)11-8-9(17)7-10(18)12(11)19/h7-8H,19H2,1-6H3
InChIKeyMUXNYILEKSFJPV-UHFFFAOYSA-N
MW344.36 g/mol
LogP4.22
Rot. Bonds1

About tert-butyl N-(2-amino-3,5-difluorophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(2-amino-3,5-difluorophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 122618961) has the molecular formula C16H22F2N2O4 and a molecular weight of 344.36 g/mol. Its IUPAC name is tert-butyl N-(2-amino-3,5-difluorophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-amino-3,5-difluorophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID122618961
Molecular FormulaC16H22F2N2O4
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Nametert-butyl N-(2-amino-3,5-difluorophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(F)cc(F)c1N
InChIInChI=1S/C16H22F2N2O4/c1-15(2,3)23-13(21)20(14(22)24-16(4,5)6)11-8-9(17)7-10(18)12(11)19/h7-8H,19H2,1-6H3
InChIKeyMUXNYILEKSFJPV-UHFFFAOYSA-N
XLogP4.22
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate
CID 104933334
(5-amino-2-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 154945172
methyl 2-[2-amino-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluorophenyl]acetate
CID 166132770
tert-butyl N-(3-ethyl-5-fluoro-2,4-dimethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 91096614
tert-butyl N-(2-bromo-4-fluoro-5-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 157041142
tert-butyl 4-(2-amino-3,5-difluoroanilino)piperidine-1-carboxylate
CID 89230805
tert-butyl N-(3-fluoro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 137333153
tert-butyl N-[(E)-3-(2-amino-5-chloro-3-fluorophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 10621037
tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 10622550
tert-butyl N-[5-[(5-amino-2-chlorobenzoyl)amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 122619352
tert-butyl N-[4-(4-chlorobenzoyl)-2-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 23074941
tert-butyl N-tert-butyl-N-[(3,5-difluorobenzoyl)amino]carbamate
CID 134113386

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-amino-3,5-difluorophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(2-amino-3,5-difluorophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 122618961) is tert-butyl N-(2-amino-3,5-difluorophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-amino-3,5-difluorophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(2-amino-3,5-difluorophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(F)cc(F)c1N.
What is the InChIKey of tert-butyl N-(2-amino-3,5-difluorophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is MUXNYILEKSFJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O4/c1-15(2,3)23-13(21)20(14(22)24-16(4,5)6)11-8-9(17)7-10(18)12(11)19/h7-8H,19H2,1-6H3.
What are the key properties of tert-butyl N-(2-amino-3,5-difluorophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(2-amino-3,5-difluorophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 344.36 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-amino-3,5-difluorophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 122618961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).