tert-butyl 2,3-dioxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate

C19H23NO6 — CID 15173394

IUPACtert-butyl 2,3-dioxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate
SMILESCC(C)(C)OC(=O)C(=O)C(=O)CCC1CC(=O)N1OCc1ccccc1
InChIInChI=1S/C19H23NO6/c1-19(2,3)26-18(24)17(23)15(21)10-9-14-11-16(22)20(14)25-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKeyNJDZNIXIMRLZOM-UHFFFAOYSA-N
MW361.39 g/mol
LogP1.98
Rot. Bonds8

About tert-butyl 2,3-dioxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate

tert-butyl 2,3-dioxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate (PubChem CID 15173394) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is tert-butyl 2,3-dioxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate.

Molecular Properties

Compound Nametert-butyl 2,3-dioxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate
PubChem CID15173394
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Nametert-butyl 2,3-dioxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate
SMILESCC(C)(C)OC(=O)C(=O)C(=O)CCC1CC(=O)N1OCc1ccccc1
InChIInChI=1S/C19H23NO6/c1-19(2,3)26-18(24)17(23)15(21)10-9-14-11-16(22)20(14)25-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKeyNJDZNIXIMRLZOM-UHFFFAOYSA-N
XLogP1.98
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-oxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate
CID 14811604
(4R)-4-methyl-1-phenylmethoxyazetidin-2-one
CID 16752815
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
propan-2-yl (2S)-4-oxo-1-phenylmethoxyazetidine-2-carboxylate
CID 14988500
4-(2-methylhexyl)-1-phenylmethoxyazetidin-2-one
CID 69338065
5-(hydroxymethyl)-1-phenylmethoxypyrrolidin-2-one
CID 22592553
tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1-phenylmethoxyazetidine-2-carboxylate
CID 14988526
tert-butyl (5S)-3-oxo-5-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 67373012
tert-butyl 2-[(4R)-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]acetate
CID 143957858
(2S)-2-[(4R)-4-methyl-2-oxo-3-phenylmethoxyimidazolidin-1-yl]propanoic acid
CID 89169658
1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 118865465

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3-dioxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate?
The IUPAC name of tert-butyl 2,3-dioxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate (CID 15173394) is tert-butyl 2,3-dioxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate.
What is the SMILES notation for tert-butyl 2,3-dioxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate?
The canonical SMILES for tert-butyl 2,3-dioxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate is CC(C)(C)OC(=O)C(=O)C(=O)CCC1CC(=O)N1OCc1ccccc1.
What is the InChIKey of tert-butyl 2,3-dioxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate?
The InChIKey is NJDZNIXIMRLZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6/c1-19(2,3)26-18(24)17(23)15(21)10-9-14-11-16(22)20(14)25-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3.
What are the key properties of tert-butyl 2,3-dioxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate?
tert-butyl 2,3-dioxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate has a molecular weight of 361.39 g/mol, XLogP of 1.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3-dioxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate is sourced from PubChem (CID 15173394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).