tert-butyl 5-(4,4-dimethoxybutyl)-3-[(3-fluoro-2-methoxyphenyl)carbamoyl]-2,4-dioxopiperidine-1-carboxylate

C24H33FN2O8 — CID 170306810

IUPACtert-butyl 5-(4,4-dimethoxybutyl)-3-[(3-fluoro-2-methoxyphenyl)carbamoyl]-2,4-dioxopiperidine-1-carboxylate
SMILESCOc1c(F)cccc1NC(=O)C1C(=O)C(CCCC(OC)OC)CN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C24H33FN2O8/c1-24(2,3)35-23(31)27-13-14(9-7-12-17(32-4)33-5)19(28)18(22(27)30)21(29)26-16-11-8-10-15(25)20(16)34-6/h8,10-11,14,17-18H,7,9,12-13H2,1-6H3,(H,26,29)
InChIKeySJRATBYWHOLIRX-UHFFFAOYSA-N
MW496.53 g/mol
LogP3.14
Rot. Bonds9

About tert-butyl 5-(4,4-dimethoxybutyl)-3-[(3-fluoro-2-methoxyphenyl)carbamoyl]-2,4-dioxopiperidine-1-carboxylate

tert-butyl 5-(4,4-dimethoxybutyl)-3-[(3-fluoro-2-methoxyphenyl)carbamoyl]-2,4-dioxopiperidine-1-carboxylate (PubChem CID 170306810) has the molecular formula C24H33FN2O8 and a molecular weight of 496.53 g/mol. Its IUPAC name is tert-butyl 5-(4,4-dimethoxybutyl)-3-[(3-fluoro-2-methoxyphenyl)carbamoyl]-2,4-dioxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4,4-dimethoxybutyl)-3-[(3-fluoro-2-methoxyphenyl)carbamoyl]-2,4-dioxopiperidine-1-carboxylate
PubChem CID170306810
Molecular FormulaC24H33FN2O8
Molecular Weight496.53 g/mol
Exact Mass496.22
IUPAC Nametert-butyl 5-(4,4-dimethoxybutyl)-3-[(3-fluoro-2-methoxyphenyl)carbamoyl]-2,4-dioxopiperidine-1-carboxylate
SMILESCOc1c(F)cccc1NC(=O)C1C(=O)C(CCCC(OC)OC)CN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C24H33FN2O8/c1-24(2,3)35-23(31)27-13-14(9-7-12-17(32-4)33-5)19(28)18(22(27)30)21(29)26-16-11-8-10-15(25)20(16)34-6/h8,10-11,14,17-18H,7,9,12-13H2,1-6H3,(H,26,29)
InChIKeySJRATBYWHOLIRX-UHFFFAOYSA-N
XLogP3.14
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(3-fluoro-2-methoxyphenyl)carbamate
CID 121232357
tert-butyl 5-(3,3-dimethoxypropyl)-3-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-4-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-4-pyridinyl]methylamino]-2-oxopiperidine-1-carboxylate
CID 175953088
tert-butyl 2-[(3-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 4537192
tert-butyl (2S,4R)-2-[(2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 41373933
tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536
tert-butyl (4R,6R)-6-ethyl-12-(3-fluoro-2-methoxyphenyl)-4-hydroxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate
CID 171098555
tert-butyl (3R)-3-(3-hydroxypropyl)-2,3-dihydroindole-1-carboxylate
CID 155903983
tert-butyl 3-[2-fluoro-6-(1,2,2-tricyanoethenylamino)phenoxy]pyrrolidine-1-carboxylate
CID 168608750
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
N-(2,3-difluorophenyl)-4-(4-methoxy-3,5-dimethylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412548
tert-butyl (2S)-2-[[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 95284264
tert-butyl 3-hexyl-2,3-dihydroindole-1-carboxylate
CID 171661748

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4,4-dimethoxybutyl)-3-[(3-fluoro-2-methoxyphenyl)carbamoyl]-2,4-dioxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 5-(4,4-dimethoxybutyl)-3-[(3-fluoro-2-methoxyphenyl)carbamoyl]-2,4-dioxopiperidine-1-carboxylate (CID 170306810) is tert-butyl 5-(4,4-dimethoxybutyl)-3-[(3-fluoro-2-methoxyphenyl)carbamoyl]-2,4-dioxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(4,4-dimethoxybutyl)-3-[(3-fluoro-2-methoxyphenyl)carbamoyl]-2,4-dioxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(4,4-dimethoxybutyl)-3-[(3-fluoro-2-methoxyphenyl)carbamoyl]-2,4-dioxopiperidine-1-carboxylate is COc1c(F)cccc1NC(=O)C1C(=O)C(CCCC(OC)OC)CN(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 5-(4,4-dimethoxybutyl)-3-[(3-fluoro-2-methoxyphenyl)carbamoyl]-2,4-dioxopiperidine-1-carboxylate?
The InChIKey is SJRATBYWHOLIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN2O8/c1-24(2,3)35-23(31)27-13-14(9-7-12-17(32-4)33-5)19(28)18(22(27)30)21(29)26-16-11-8-10-15(25)20(16)34-6/h8,10-11,14,17-18H,7,9,12-13H2,1-6H3,(H,26,29).
What are the key properties of tert-butyl 5-(4,4-dimethoxybutyl)-3-[(3-fluoro-2-methoxyphenyl)carbamoyl]-2,4-dioxopiperidine-1-carboxylate?
tert-butyl 5-(4,4-dimethoxybutyl)-3-[(3-fluoro-2-methoxyphenyl)carbamoyl]-2,4-dioxopiperidine-1-carboxylate has a molecular weight of 496.53 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4,4-dimethoxybutyl)-3-[(3-fluoro-2-methoxyphenyl)carbamoyl]-2,4-dioxopiperidine-1-carboxylate is sourced from PubChem (CID 170306810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).