tert-butyl N-[9-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropoxy)-2-oxo-1,5-dioxonin-3-yl]carbamate

C25H33NO6 — CID 141449901

IUPACtert-butyl N-[9-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropoxy)-2-oxo-1,5-dioxonin-3-yl]carbamate
SMILESCc1ccc(Cc2cocc(NC(=O)OC(C)(C)C)c(=O)oc(C)c2OCC(C)C)cc1
InChIInChI=1S/C25H33NO6/c1-16(2)13-30-22-18(4)31-23(27)21(26-24(28)32-25(5,6)7)15-29-14-20(22)12-19-10-8-17(3)9-11-19/h8-11,14-16H,12-13H2,1-7H3,(H,26,28)/b20-14-,21-15+,22-18+
InChIKeyIKJIAUNUZLWROF-ANIUCBMGSA-N
MW443.54 g/mol
LogP5.95
Rot. Bonds6

About tert-butyl N-[9-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropoxy)-2-oxo-1,5-dioxonin-3-yl]carbamate

tert-butyl N-[9-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropoxy)-2-oxo-1,5-dioxonin-3-yl]carbamate (PubChem CID 141449901) has the molecular formula C25H33NO6 and a molecular weight of 443.54 g/mol. Its IUPAC name is tert-butyl N-[9-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropoxy)-2-oxo-1,5-dioxonin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropoxy)-2-oxo-1,5-dioxonin-3-yl]carbamate
PubChem CID141449901
Molecular FormulaC25H33NO6
Molecular Weight443.54 g/mol
Exact Mass443.23
IUPAC Nametert-butyl N-[9-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropoxy)-2-oxo-1,5-dioxonin-3-yl]carbamate
SMILESCc1ccc(Cc2cocc(NC(=O)OC(C)(C)C)c(=O)oc(C)c2OCC(C)C)cc1
InChIInChI=1S/C25H33NO6/c1-16(2)13-30-22-18(4)31-23(27)21(26-24(28)32-25(5,6)7)15-29-14-20(22)12-19-10-8-17(3)9-11-19/h8-11,14-16H,12-13H2,1-7H3,(H,26,28)/b20-14-,21-15+,22-18+
InChIKeyIKJIAUNUZLWROF-ANIUCBMGSA-N
XLogP5.95
TPSA90.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[9-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropoxy)-2-oxo-1,5-dioxonin-3-yl]carbamate with MolForge

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Related Compounds

propan-2-yl 4-bromo-5-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
CID 70930011
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]carbamate
CID 68583241
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
tert-butyl N-(2-ethoxy-4-methylphenyl)carbamate
CID 65142813
tert-butyl N-[2-fluoro-4-(7-methyl-4-oxo-2-propan-2-ylchromen-3-yl)phenyl]carbamate
CID 143151693
tert-butyl N-(2-formyl-4-methylphenyl)carbamate
CID 84797412
tert-butyl N-[2-(2-methylpropylamino)phenyl]carbamate
CID 102449138
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]phenyl]carbamate
CID 176902213
tert-butyl N-(2-iodo-5-methylphenyl)carbamate
CID 121003345
methyl 2-methyl-4-[(4-methylphenyl)methyl]furan-3-carboxylate
CID 11172591

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropoxy)-2-oxo-1,5-dioxonin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[9-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropoxy)-2-oxo-1,5-dioxonin-3-yl]carbamate (CID 141449901) is tert-butyl N-[9-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropoxy)-2-oxo-1,5-dioxonin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[9-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropoxy)-2-oxo-1,5-dioxonin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[9-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropoxy)-2-oxo-1,5-dioxonin-3-yl]carbamate is Cc1ccc(Cc2cocc(NC(=O)OC(C)(C)C)c(=O)oc(C)c2OCC(C)C)cc1.
What is the InChIKey of tert-butyl N-[9-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropoxy)-2-oxo-1,5-dioxonin-3-yl]carbamate?
The InChIKey is IKJIAUNUZLWROF-ANIUCBMGSA-N. The full InChI is InChI=1S/C25H33NO6/c1-16(2)13-30-22-18(4)31-23(27)21(26-24(28)32-25(5,6)7)15-29-14-20(22)12-19-10-8-17(3)9-11-19/h8-11,14-16H,12-13H2,1-7H3,(H,26,28)/b20-14-,21-15+,22-18+.
What are the key properties of tert-butyl N-[9-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropoxy)-2-oxo-1,5-dioxonin-3-yl]carbamate?
tert-butyl N-[9-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropoxy)-2-oxo-1,5-dioxonin-3-yl]carbamate has a molecular weight of 443.54 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropoxy)-2-oxo-1,5-dioxonin-3-yl]carbamate is sourced from PubChem (CID 141449901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).