tert-butyl 4-(6-amino-5-fluoro-1-hydroxyisoindol-2-yl)piperidine-1-carboxylate

C18H24FN3O3 — CID 123927193

IUPACtert-butyl 4-(6-amino-5-fluoro-1-hydroxyisoindol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc3cc(F)c(N)cc3c2O)CC1
InChIInChI=1S/C18H24FN3O3/c1-18(2,3)25-17(24)21-6-4-12(5-7-21)22-10-11-8-14(19)15(20)9-13(11)16(22)23/h8-10,12,23H,4-7,20H2,1-3H3
InChIKeyKBZRZTMYBKNRIV-UHFFFAOYSA-N
MW349.41 g/mol
LogP3.64
Rot. Bonds1

About tert-butyl 4-(6-amino-5-fluoro-1-hydroxyisoindol-2-yl)piperidine-1-carboxylate

tert-butyl 4-(6-amino-5-fluoro-1-hydroxyisoindol-2-yl)piperidine-1-carboxylate (PubChem CID 123927193) has the molecular formula C18H24FN3O3 and a molecular weight of 349.41 g/mol. Its IUPAC name is tert-butyl 4-(6-amino-5-fluoro-1-hydroxyisoindol-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-amino-5-fluoro-1-hydroxyisoindol-2-yl)piperidine-1-carboxylate
PubChem CID123927193
Molecular FormulaC18H24FN3O3
Molecular Weight349.41 g/mol
Exact Mass349.18
IUPAC Nametert-butyl 4-(6-amino-5-fluoro-1-hydroxyisoindol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc3cc(F)c(N)cc3c2O)CC1
InChIInChI=1S/C18H24FN3O3/c1-18(2,3)25-17(24)21-6-4-12(5-7-21)22-10-11-8-14(19)15(20)9-13(11)16(22)23/h8-10,12,23H,4-7,20H2,1-3H3
InChIKeyKBZRZTMYBKNRIV-UHFFFAOYSA-N
XLogP3.64
TPSA80.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 91009823
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tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate
CID 86725408
tert-butyl 4-(4-hydroxy-2-oxo-1-pyridinyl)piperidine-1-carboxylate
CID 171497821
tert-butyl 4-(2-amino-6-fluorophenoxy)piperidine-1-carboxylate
CID 53255951
tert-butyl 4-[(4-amino-3-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 164576765
tert-butyl 4-[2-(2-hydroxypropan-2-yl)-4-methylimidazol-1-yl]piperidine-1-carboxylate
CID 69192840
tert-butyl 4-[3-(4-amino-5-fluoro-2-methoxyphenyl)-3-oxopropyl]piperidine-1-carboxylate
CID 121301860
tert-butyl 4-(2-amino-3,5-difluoroanilino)piperidine-1-carboxylate
CID 89230805
[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indol-3-yl]oxyboronic acid
CID 175503575
tert-butyl 4-[[[4-(4-amino-2,5-difluorophenyl)cyclohexylidene]amino]oxymethyl]piperidine-1-carboxylate
CID 88920983
tert-butyl 4-(4-aminoimidazol-1-yl)piperidine-1-carboxylate
CID 18969335

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-amino-5-fluoro-1-hydroxyisoindol-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-amino-5-fluoro-1-hydroxyisoindol-2-yl)piperidine-1-carboxylate (CID 123927193) is tert-butyl 4-(6-amino-5-fluoro-1-hydroxyisoindol-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-amino-5-fluoro-1-hydroxyisoindol-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-amino-5-fluoro-1-hydroxyisoindol-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc3cc(F)c(N)cc3c2O)CC1.
What is the InChIKey of tert-butyl 4-(6-amino-5-fluoro-1-hydroxyisoindol-2-yl)piperidine-1-carboxylate?
The InChIKey is KBZRZTMYBKNRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O3/c1-18(2,3)25-17(24)21-6-4-12(5-7-21)22-10-11-8-14(19)15(20)9-13(11)16(22)23/h8-10,12,23H,4-7,20H2,1-3H3.
What are the key properties of tert-butyl 4-(6-amino-5-fluoro-1-hydroxyisoindol-2-yl)piperidine-1-carboxylate?
tert-butyl 4-(6-amino-5-fluoro-1-hydroxyisoindol-2-yl)piperidine-1-carboxylate has a molecular weight of 349.41 g/mol, XLogP of 3.64, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-amino-5-fluoro-1-hydroxyisoindol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 123927193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).