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

C18H23FN2O3 — CID 170561011

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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Related Compounds

tert-butyl (3S)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 138621599
tert-butyl (3S)-3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 138621853
tert-butyl 3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 138621851
tert-butyl 4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate
CID 46344020
tert-butyl 4-(2-methyl-5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)piperidine-1-carboxylate
CID 151172826
tert-butyl 4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazine-1-carboxylate
CID 171785548
tert-butyl 4-[(6-chloro-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate
CID 21078312
tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
CID 171785570
tert-butyl 4-(3-hydroxy-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 66800319
tert-butyl 4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidine-1-carboxylate
CID 155231667
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
tert-butyl 4-[4-(2-methyl-7-oxo-3,5-dihydro-2H-pyrrolo[3,4-f][1,3]benzoxazol-6-yl)cyclohexyl]piperazine-1-carboxylate
CID 166537266

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).