tert-butyl N-[[3-[4-[4-(aminomethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazol-5-yl]methyl]carbamate

C22H24FN3O4 — CID 143081931

IUPACtert-butyl N-[[3-[4-[4-(aminomethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn(-c2ccc(-c3ccc(CN)cc3)c(F)c2)c(=O)o1
InChIInChI=1S/C22H24FN3O4/c1-22(2,3)30-20(27)25-12-17-13-26(21(28)29-17)16-8-9-18(19(23)10-16)15-6-4-14(11-24)5-7-15/h4-10,13H,11-12,24H2,1-3H3,(H,25,27)
InChIKeyQQUAHLNZVWRCPQ-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.72
Rot. Bonds5

About tert-butyl N-[[3-[4-[4-(aminomethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazol-5-yl]methyl]carbamate

tert-butyl N-[[3-[4-[4-(aminomethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazol-5-yl]methyl]carbamate (PubChem CID 143081931) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is tert-butyl N-[[3-[4-[4-(aminomethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[4-[4-(aminomethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazol-5-yl]methyl]carbamate
PubChem CID143081931
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Nametert-butyl N-[[3-[4-[4-(aminomethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn(-c2ccc(-c3ccc(CN)cc3)c(F)c2)c(=O)o1
InChIInChI=1S/C22H24FN3O4/c1-22(2,3)30-20(27)25-12-17-13-26(21(28)29-17)16-8-9-18(19(23)10-16)15-6-4-14(11-24)5-7-15/h4-10,13H,11-12,24H2,1-3H3,(H,25,27)
InChIKeyQQUAHLNZVWRCPQ-UHFFFAOYSA-N
XLogP3.72
TPSA99.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
tert-butyl N-[2-[[3-[4-(4-carbamoylphenyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-oxoethyl]carbamate;ethane
CID 145300081
4-[4-[(5S)-5-[[(2-aminoacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzamide;4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzamide;tert-butyl N-[2-[[(5S)-3-[4-(4-carbamoylphenyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-oxoethyl]carbamate
CID 160930944
tert-butyl N-[[4-[4-(aminomethyl)phenyl]-6-ethyl-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate
CID 174553662
tert-butyl N-[[5-[(3-fluorophenyl)methylcarbamoyl]furan-2-yl]methyl]carbamate
CID 71995210
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate
CID 84701954
tert-butyl carbamate;N-[[3-[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 145082373
tert-butyl N-[[(5S)-3-[4-[2-[[4-[4-(aminomethyl)phenyl]-4-oxobutanoyl]amino]ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 142898133
tert-butyl N-[[4-(4-chloro-3-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]carbamate
CID 163600109
(2S)-3-[4-(2,4-difluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172915570
tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]carbamate
CID 126507716

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[4-[4-(aminomethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazol-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[4-[4-(aminomethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazol-5-yl]methyl]carbamate (CID 143081931) is tert-butyl N-[[3-[4-[4-(aminomethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazol-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[4-[4-(aminomethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazol-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[4-[4-(aminomethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazol-5-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cn(-c2ccc(-c3ccc(CN)cc3)c(F)c2)c(=O)o1.
What is the InChIKey of tert-butyl N-[[3-[4-[4-(aminomethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazol-5-yl]methyl]carbamate?
The InChIKey is QQUAHLNZVWRCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-22(2,3)30-20(27)25-12-17-13-26(21(28)29-17)16-8-9-18(19(23)10-16)15-6-4-14(11-24)5-7-15/h4-10,13H,11-12,24H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl N-[[3-[4-[4-(aminomethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazol-5-yl]methyl]carbamate?
tert-butyl N-[[3-[4-[4-(aminomethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazol-5-yl]methyl]carbamate has a molecular weight of 413.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[4-[4-(aminomethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazol-5-yl]methyl]carbamate is sourced from PubChem (CID 143081931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).