tert-butyl 3-[[(2R)-2-(3-amino-3-oxopropyl)-7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]oxy]azetidine-1-carboxylate

C19H24FN3O6 — CID 156785724

IUPACtert-butyl 3-[[(2R)-2-(3-amino-3-oxopropyl)-7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]oxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2cc3c(cc2F)O[C@H](CCC(N)=O)C(=O)N3)C1
InChIInChI=1S/C19H24FN3O6/c1-19(2,3)29-18(26)23-8-10(9-23)27-14-7-12-15(6-11(14)20)28-13(17(25)22-12)4-5-16(21)24/h6-7,10,13H,4-5,8-9H2,1-3H3,(H2,21,24)(H,22,25)/t13-/m1/s1
InChIKeyTZWZJNMGBMMQBC-CYBMUJFWSA-N
MW409.41 g/mol
LogP1.79
Rot. Bonds5

About tert-butyl 3-[[(2R)-2-(3-amino-3-oxopropyl)-7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]oxy]azetidine-1-carboxylate

tert-butyl 3-[[(2R)-2-(3-amino-3-oxopropyl)-7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]oxy]azetidine-1-carboxylate (PubChem CID 156785724) has the molecular formula C19H24FN3O6 and a molecular weight of 409.41 g/mol. Its IUPAC name is tert-butyl 3-[[(2R)-2-(3-amino-3-oxopropyl)-7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]oxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(2R)-2-(3-amino-3-oxopropyl)-7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]oxy]azetidine-1-carboxylate
PubChem CID156785724
Molecular FormulaC19H24FN3O6
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Nametert-butyl 3-[[(2R)-2-(3-amino-3-oxopropyl)-7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]oxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2cc3c(cc2F)O[C@H](CCC(N)=O)C(=O)N3)C1
InChIInChI=1S/C19H24FN3O6/c1-19(2,3)29-18(26)23-8-10(9-23)27-14-7-12-15(6-11(14)20)28-13(17(25)22-12)4-5-16(21)24/h6-7,10,13H,4-5,8-9H2,1-3H3,(H2,21,24)(H,22,25)/t13-/m1/s1
InChIKeyTZWZJNMGBMMQBC-CYBMUJFWSA-N
XLogP1.79
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[(2R)-2-(3-amino-3-oxopropyl)-7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]oxy]azetidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate
CID 24902669
tert-butyl 3-[(6-fluoro-1H-indol-5-yl)oxy]azetidine-1-carboxylate
CID 176913405
6-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-7-fluoro-2-[2-(oxan-2-yloxy)ethyl]-4H-1,4-benzoxazin-3-one
CID 156785789
tert-butyl 3-(2,3,6-trifluorophenoxy)azetidine-1-carboxylate
CID 24902667
tert-butyl 3-[[5-fluoro-2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]azetidine-1-carboxylate
CID 167187799
tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane
CID 142405797
3-(3,4-difluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxybenzoic acid
CID 122623246
tert-butyl 2-(3-amino-3-oxopropyl)morpholine-4-carboxylate
CID 175429162
tert-butyl 3-[(2R)-8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-1-carboxylate
CID 140870951
tert-butyl 3-(5-chloro-2-iodophenoxy)azetidine-1-carboxylate
CID 175686853
3-fluoro-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypyridine-2-carboxylic acid
CID 170311145
tert-butyl 3-[[7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]azetidine-1-carboxylate
CID 156862333

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2R)-2-(3-amino-3-oxopropyl)-7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]oxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(2R)-2-(3-amino-3-oxopropyl)-7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]oxy]azetidine-1-carboxylate (CID 156785724) is tert-butyl 3-[[(2R)-2-(3-amino-3-oxopropyl)-7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]oxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(2R)-2-(3-amino-3-oxopropyl)-7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]oxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(2R)-2-(3-amino-3-oxopropyl)-7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]oxy]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2cc3c(cc2F)O[C@H](CCC(N)=O)C(=O)N3)C1.
What is the InChIKey of tert-butyl 3-[[(2R)-2-(3-amino-3-oxopropyl)-7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]oxy]azetidine-1-carboxylate?
The InChIKey is TZWZJNMGBMMQBC-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H24FN3O6/c1-19(2,3)29-18(26)23-8-10(9-23)27-14-7-12-15(6-11(14)20)28-13(17(25)22-12)4-5-16(21)24/h6-7,10,13H,4-5,8-9H2,1-3H3,(H2,21,24)(H,22,25)/t13-/m1/s1.
What are the key properties of tert-butyl 3-[[(2R)-2-(3-amino-3-oxopropyl)-7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]oxy]azetidine-1-carboxylate?
tert-butyl 3-[[(2R)-2-(3-amino-3-oxopropyl)-7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]oxy]azetidine-1-carboxylate has a molecular weight of 409.41 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2R)-2-(3-amino-3-oxopropyl)-7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]oxy]azetidine-1-carboxylate is sourced from PubChem (CID 156785724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).