tert-butyl 4-[2-(2-fluoro-3-hydroxy-3-methylbutyl)-6-nitro-3-oxo-1H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C23H30FN3O6 — CID 146483162

IUPACtert-butyl 4-[2-(2-fluoro-3-hydroxy-3-methylbutyl)-6-nitro-3-oxo-1H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc3c(cc2[N+](=O)[O-])CN(CC(F)C(C)(C)O)C3=O)CC1
InChIInChI=1S/C23H30FN3O6/c1-22(2,3)33-21(29)25-8-6-14(7-9-25)16-11-17-15(10-18(16)27(31)32)12-26(20(17)28)13-19(24)23(4,5)30/h6,10-11,19,30H,7-9,12-13H2,1-5H3
InChIKeyUGCXRFWOQWGSOM-UHFFFAOYSA-N
MW463.51 g/mol
LogP3.68
Rot. Bonds5

About tert-butyl 4-[2-(2-fluoro-3-hydroxy-3-methylbutyl)-6-nitro-3-oxo-1H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-(2-fluoro-3-hydroxy-3-methylbutyl)-6-nitro-3-oxo-1H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 146483162) has the molecular formula C23H30FN3O6 and a molecular weight of 463.51 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-fluoro-3-hydroxy-3-methylbutyl)-6-nitro-3-oxo-1H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-fluoro-3-hydroxy-3-methylbutyl)-6-nitro-3-oxo-1H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID146483162
Molecular FormulaC23H30FN3O6
Molecular Weight463.51 g/mol
Exact Mass463.21
IUPAC Nametert-butyl 4-[2-(2-fluoro-3-hydroxy-3-methylbutyl)-6-nitro-3-oxo-1H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc3c(cc2[N+](=O)[O-])CN(CC(F)C(C)(C)O)C3=O)CC1
InChIInChI=1S/C23H30FN3O6/c1-22(2,3)33-21(29)25-8-6-14(7-9-25)16-11-17-15(10-18(16)27(31)32)12-26(20(17)28)13-19(24)23(4,5)30/h6,10-11,19,30H,7-9,12-13H2,1-5H3
InChIKeyUGCXRFWOQWGSOM-UHFFFAOYSA-N
XLogP3.68
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(3-fluoro-2-methyl-6-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167700001
tert-butyl 4-(5-fluoro-2,4-dihydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67422663
tert-butyl 4-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 174385580
tert-butyl 4-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122648732
tert-butyl 4-(2-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23157130
[4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-oxoazanium
CID 143181570
tert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118628442
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158431338
tert-butyl 4-(4-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130377999
tert-butyl 4-[2-(1-hydroxypropyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58660089
tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 73013087
tert-butyl 4-(4-amino-2-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162725975

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-fluoro-3-hydroxy-3-methylbutyl)-6-nitro-3-oxo-1H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2-fluoro-3-hydroxy-3-methylbutyl)-6-nitro-3-oxo-1H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 146483162) is tert-butyl 4-[2-(2-fluoro-3-hydroxy-3-methylbutyl)-6-nitro-3-oxo-1H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2-fluoro-3-hydroxy-3-methylbutyl)-6-nitro-3-oxo-1H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2-fluoro-3-hydroxy-3-methylbutyl)-6-nitro-3-oxo-1H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cc3c(cc2[N+](=O)[O-])CN(CC(F)C(C)(C)O)C3=O)CC1.
What is the InChIKey of tert-butyl 4-[2-(2-fluoro-3-hydroxy-3-methylbutyl)-6-nitro-3-oxo-1H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is UGCXRFWOQWGSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O6/c1-22(2,3)33-21(29)25-8-6-14(7-9-25)16-11-17-15(10-18(16)27(31)32)12-26(20(17)28)13-19(24)23(4,5)30/h6,10-11,19,30H,7-9,12-13H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(2-fluoro-3-hydroxy-3-methylbutyl)-6-nitro-3-oxo-1H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-(2-fluoro-3-hydroxy-3-methylbutyl)-6-nitro-3-oxo-1H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 463.51 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-fluoro-3-hydroxy-3-methylbutyl)-6-nitro-3-oxo-1H-isoindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 146483162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).