tert-butyl 2-[1,3-dioxo-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindol-4-yl]oxyacetate

C29H29NO6 — CID 139789678

IUPACtert-butyl 2-[1,3-dioxo-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindol-4-yl]oxyacetate
SMILESCC(C)(C)OC(=O)COc1cccc2c1C(=O)N([C@H](COCc1ccccc1)c1ccccc1)C2=O
InChIInChI=1S/C29H29NO6/c1-29(2,3)36-25(31)19-35-24-16-10-15-22-26(24)28(33)30(27(22)32)23(21-13-8-5-9-14-21)18-34-17-20-11-6-4-7-12-20/h4-16,23H,17-19H2,1-3H3/t23-/m1/s1
InChIKeyJLIMZFRBNQCPDU-HSZRJFAPSA-N
MW487.55 g/mol
LogP4.96
Rot. Bonds9

About tert-butyl 2-[1,3-dioxo-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindol-4-yl]oxyacetate

tert-butyl 2-[1,3-dioxo-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindol-4-yl]oxyacetate (PubChem CID 139789678) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is tert-butyl 2-[1,3-dioxo-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindol-4-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[1,3-dioxo-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindol-4-yl]oxyacetate
PubChem CID139789678
Molecular FormulaC29H29NO6
Molecular Weight487.55 g/mol
Exact Mass487.20
IUPAC Nametert-butyl 2-[1,3-dioxo-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindol-4-yl]oxyacetate
SMILESCC(C)(C)OC(=O)COc1cccc2c1C(=O)N([C@H](COCc1ccccc1)c1ccccc1)C2=O
InChIInChI=1S/C29H29NO6/c1-29(2,3)36-25(31)19-35-24-16-10-15-22-26(24)28(33)30(27(22)32)23(21-13-8-5-9-14-21)18-34-17-20-11-6-4-7-12-20/h4-16,23H,17-19H2,1-3H3/t23-/m1/s1
InChIKeyJLIMZFRBNQCPDU-HSZRJFAPSA-N
XLogP4.96
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindole-1,3-dione
CID 139789664
4-pentoxy-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindole-1,3-dione
CID 139789602
tert-butyl N-[2-oxo-1-(1-phenyl-2-phenylmethoxyethyl)azetidin-3-yl]carbamate
CID 3988979
tert-butyl 3-oxo-4-phenylmethoxybutanoate
CID 12035485
5-amino-4-[1,3-dioxo-4-(4-phenylmethoxybutoxy)isoindol-2-yl]-5-oxopentanoic acid
CID 175335672
tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340
tert-butyl 2-[2-(2-chlorophenyl)phenoxy]acetate
CID 70673218
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
tert-butyl 4-(1,3-dioxoisoindol-2-yl)-4-thiophen-3-ylbutanoate
CID 149348280
methyl 3-[1,3-dioxo-4-[(2-phenylmethoxyacetyl)amino]isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 153353205
tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]acetate
CID 167164099
(4-butan-2-ylphenyl)methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate
CID 71073645

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1,3-dioxo-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindol-4-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[1,3-dioxo-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindol-4-yl]oxyacetate (CID 139789678) is tert-butyl 2-[1,3-dioxo-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindol-4-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[1,3-dioxo-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindol-4-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[1,3-dioxo-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindol-4-yl]oxyacetate is CC(C)(C)OC(=O)COc1cccc2c1C(=O)N([C@H](COCc1ccccc1)c1ccccc1)C2=O.
What is the InChIKey of tert-butyl 2-[1,3-dioxo-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindol-4-yl]oxyacetate?
The InChIKey is JLIMZFRBNQCPDU-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H29NO6/c1-29(2,3)36-25(31)19-35-24-16-10-15-22-26(24)28(33)30(27(22)32)23(21-13-8-5-9-14-21)18-34-17-20-11-6-4-7-12-20/h4-16,23H,17-19H2,1-3H3/t23-/m1/s1.
What are the key properties of tert-butyl 2-[1,3-dioxo-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindol-4-yl]oxyacetate?
tert-butyl 2-[1,3-dioxo-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindol-4-yl]oxyacetate has a molecular weight of 487.55 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1,3-dioxo-2-[(1S)-1-phenyl-2-phenylmethoxyethyl]isoindol-4-yl]oxyacetate is sourced from PubChem (CID 139789678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).