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Tert-butyl 4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate

C18H23FN2O3 — CID 170561011

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2Cc3cc(F)ccc3C2=O)CC1
InChIInChI=1S/C18H23FN2O3/c1-18(2,3)24-17(23)20-8-6-14(7-9-20)21-11-12-10-13(19)4-5-15(12)16(21)22/h4-5,10,14H,6-9,11H2,1-3H3
InChIKeyTWIJDUPNIJURNW-UHFFFAOYSA-N
MW334.39 g/mol
LogP3.18
Rot. Bonds1

About Tert-butyl 4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate

Tert-butyl 4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate (PubChem CID 170561011) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is tert-butyl 4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
PubChem CID170561011
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Nametert-butyl 4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2Cc3cc(F)ccc3C2=O)CC1
InChIInChI=1S/C18H23FN2O3/c1-18(2,3)24-17(23)20-8-6-14(7-9-20)21-11-12-10-13(19)4-5-15(12)16(21)22/h4-5,10,14H,6-9,11H2,1-3H3
InChIKeyTWIJDUPNIJURNW-UHFFFAOYSA-N
XLogP3.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate?
The IUPAC name of Tert-butyl 4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate (CID 170561011) is tert-butyl 4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for Tert-butyl 4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate?
The canonical SMILES for Tert-butyl 4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2Cc3cc(F)ccc3C2=O)CC1.
What is the InChIKey of Tert-butyl 4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate?
The InChIKey is TWIJDUPNIJURNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O3/c1-18(2,3)24-17(23)20-8-6-14(7-9-20)21-11-12-10-13(19)4-5-15(12)16(21)22/h4-5,10,14H,6-9,11H2,1-3H3.
What are the key properties of Tert-butyl 4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate?
Tert-butyl 4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate has a molecular weight of 334.39 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 170561011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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