tert-butyl 5-cyclopropyl-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate

C18H23NO4 — CID 175968678

IUPACtert-butyl 5-cyclopropyl-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate
SMILESCOCC1c2ccc(C3CC3)cc2C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO4/c1-18(2,3)23-17(21)19-15(10-22-4)13-8-7-12(11-5-6-11)9-14(13)16(19)20/h7-9,11,15H,5-6,10H2,1-4H3
InChIKeyAURYZPYOLBZUDR-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.64
Rot. Bonds3

About tert-butyl 5-cyclopropyl-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate

tert-butyl 5-cyclopropyl-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate (PubChem CID 175968678) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl 5-cyclopropyl-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-cyclopropyl-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate
PubChem CID175968678
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Nametert-butyl 5-cyclopropyl-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate
SMILESCOCC1c2ccc(C3CC3)cc2C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO4/c1-18(2,3)23-17(21)19-15(10-22-4)13-8-7-12(11-5-6-11)9-14(13)16(19)20/h7-9,11,15H,5-6,10H2,1-4H3
InChIKeyAURYZPYOLBZUDR-UHFFFAOYSA-N
XLogP3.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-bromo-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate
CID 175968732
tert-butyl 5-bromo-1-(2-iodosulfanylethoxymethyl)-3-oxo-1H-isoindole-2-carboxylate
CID 129077166
tert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate
CID 172992190
tert-butyl (2S)-2-(methoxymethyl)-5-oxo-2H-pyrrole-1-carboxylate
CID 10036680
tert-butyl 4-[(2-amino-5-cyclopropylphenyl)methyl]piperazine-1-carboxylate
CID 146037472
tert-butyl (2S,3S)-3-hydroxy-5-oxo-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 142524678
tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate
CID 131964031
tert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461198
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
tert-butyl 4-[4-cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 172644335
1-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 100928046
tert-butyl 3-oxo-1-pyridin-4-yl-1H-isoindole-2-carboxylate
CID 175771501

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyclopropyl-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-cyclopropyl-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate (CID 175968678) is tert-butyl 5-cyclopropyl-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-cyclopropyl-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-cyclopropyl-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate is COCC1c2ccc(C3CC3)cc2C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-cyclopropyl-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate?
The InChIKey is AURYZPYOLBZUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-18(2,3)23-17(21)19-15(10-22-4)13-8-7-12(11-5-6-11)9-14(13)16(19)20/h7-9,11,15H,5-6,10H2,1-4H3.
What are the key properties of tert-butyl 5-cyclopropyl-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate?
tert-butyl 5-cyclopropyl-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyclopropyl-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate is sourced from PubChem (CID 175968678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).