tert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate

C17H18N2O5 — CID 142948980

IUPACtert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H18N2O5/c1-17(2,3)24-16(23)19-10(8-13(19)20)9-18-14(21)11-6-4-5-7-12(11)15(18)22/h4-7,10H,8-9H2,1-3H3
InChIKeyWBOUTTCCESHWLE-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.82
Rot. Bonds2

About tert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate

tert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate (PubChem CID 142948980) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is tert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate
PubChem CID142948980
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Nametert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H18N2O5/c1-17(2,3)24-16(23)19-10(8-13(19)20)9-18-14(21)11-6-4-5-7-12(11)15(18)22/h4-7,10H,8-9H2,1-3H3
InChIKeyWBOUTTCCESHWLE-UHFFFAOYSA-N
XLogP1.82
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
tert-butyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 70075562
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl (3S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 90328189
tert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate
CID 68850565
tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-1-carboxylate
CID 146286092
tert-butyl (3S,4S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-6,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90328130
tert-butyl (3R,4S,5R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90328144
tert-butyl 7-[(1,3-dioxoisoindol-2-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 164850876
tert-butyl 3-(dimethylamino)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxopiperidine-1-carboxylate
CID 139343824
tert-butyl N-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]carbamate
CID 23298141
tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane
CID 145264211

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate (CID 142948980) is tert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)CC1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate?
The InChIKey is WBOUTTCCESHWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-17(2,3)24-16(23)19-10(8-13(19)20)9-18-14(21)11-6-4-5-7-12(11)15(18)22/h4-7,10H,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate?
tert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate has a molecular weight of 330.34 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate is sourced from PubChem (CID 142948980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).