tert-butyl N-[(5S)-5-[3-(3-aminophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate

C22H27N3O3 — CID 89431952

IUPACtert-butyl N-[(5S)-5-[3-(3-aminophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@@](C)(c2cccc(-c3cccc(N)c3)c2)COC1
InChIInChI=1S/C22H27N3O3/c1-21(2,3)28-20(26)24-19-13-27-14-22(4,25-19)17-9-5-7-15(11-17)16-8-6-10-18(23)12-16/h5-12H,13-14,23H2,1-4H3,(H,24,25,26)/t22-/m1/s1
InChIKeySKHSYEROQXHGJX-JOCHJYFZSA-N
MW381.48 g/mol
LogP4.10
Rot. Bonds2

About tert-butyl N-[(5S)-5-[3-(3-aminophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate

tert-butyl N-[(5S)-5-[3-(3-aminophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate (PubChem CID 89431952) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-[3-(3-aminophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-[3-(3-aminophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
PubChem CID89431952
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Nametert-butyl N-[(5S)-5-[3-(3-aminophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@@](C)(c2cccc(-c3cccc(N)c3)c2)COC1
InChIInChI=1S/C22H27N3O3/c1-21(2,3)28-20(26)24-19-13-27-14-22(4,25-19)17-9-5-7-15(11-17)16-8-6-10-18(23)12-16/h5-12H,13-14,23H2,1-4H3,(H,24,25,26)/t22-/m1/s1
InChIKeySKHSYEROQXHGJX-JOCHJYFZSA-N
XLogP4.10
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 129388884
tert-butyl N-[(5S)-5-(5-amino-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 129388885
tert-butyl N-[(5R)-5-[3-[(6-bromo-1,2-benzothiazol-3-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 129388781
tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 66665357
tert-butyl N-[1-(3-aminophenyl)cyclobutyl]carbamate
CID 22981091
tert-butyl N-(5-amino-2-phenylphenyl)carbamate
CID 68789510
[[5-[3-(3-chloro-4-fluorophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]amino] formate
CID 88850200
tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-oxazol-2-yl]carbamate
CID 125499635
tert-butyl N-[(8aS)-8a-(3-aminophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-2-yl]carbamate
CID 66848019
tert-butyl N-(5-amino-2-methylphenyl)carbamate
CID 10799065
tert-butyl N-[5-amino-2-(4-aminophenyl)phenyl]carbamate
CID 68786363
tert-butyl N-[5-amino-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]carbamate
CID 159916711

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-[3-(3-aminophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-5-[3-(3-aminophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate (CID 89431952) is tert-butyl N-[(5S)-5-[3-(3-aminophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5-[3-(3-aminophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-5-[3-(3-aminophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@@](C)(c2cccc(-c3cccc(N)c3)c2)COC1.
What is the InChIKey of tert-butyl N-[(5S)-5-[3-(3-aminophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate?
The InChIKey is SKHSYEROQXHGJX-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-21(2,3)28-20(26)24-19-13-27-14-22(4,25-19)17-9-5-7-15(11-17)16-8-6-10-18(23)12-16/h5-12H,13-14,23H2,1-4H3,(H,24,25,26)/t22-/m1/s1.
What are the key properties of tert-butyl N-[(5S)-5-[3-(3-aminophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate?
tert-butyl N-[(5S)-5-[3-(3-aminophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate has a molecular weight of 381.48 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-[3-(3-aminophenyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate is sourced from PubChem (CID 89431952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).