tert-butyl N-[8-(3-fluorophenoxy)-7-hydroxy-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C25H36FNO8 — CID 123847637

IUPACtert-butyl N-[8-(3-fluorophenoxy)-7-hydroxy-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC1OC(=O)C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCC(O)C1Oc1cccc(F)c1
InChIInChI=1S/C25H36FNO8/c1-15-20(33-17-11-8-10-16(26)14-17)19(28)13-9-12-18(21(29)32-15)27(22(30)34-24(2,3)4)23(31)35-25(5,6)7/h8,10-11,14-15,18-20,28H,9,12-13H2,1-7H3
InChIKeyRUOAAYGYTFENEP-UHFFFAOYSA-N
MW497.56 g/mol
LogP4.59
Rot. Bonds3

About tert-butyl N-[8-(3-fluorophenoxy)-7-hydroxy-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[8-(3-fluorophenoxy)-7-hydroxy-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 123847637) has the molecular formula C25H36FNO8 and a molecular weight of 497.56 g/mol. Its IUPAC name is tert-butyl N-[8-(3-fluorophenoxy)-7-hydroxy-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-(3-fluorophenoxy)-7-hydroxy-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID123847637
Molecular FormulaC25H36FNO8
Molecular Weight497.56 g/mol
Exact Mass497.24
IUPAC Nametert-butyl N-[8-(3-fluorophenoxy)-7-hydroxy-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC1OC(=O)C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCC(O)C1Oc1cccc(F)c1
InChIInChI=1S/C25H36FNO8/c1-15-20(33-17-11-8-10-16(26)14-17)19(28)13-9-12-18(21(29)32-15)27(22(30)34-24(2,3)4)23(31)35-25(5,6)7/h8,10-11,14-15,18-20,28H,9,12-13H2,1-7H3
InChIKeyRUOAAYGYTFENEP-UHFFFAOYSA-N
XLogP4.59
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 130204947
tert-butyl N-[(3S,8S,9R,10S)-8-hydroxy-10-methyl-2-oxo-9-phenoxyoxecan-3-yl]carbamate
CID 121460470
[5-[[8-(3-chlorophenoxy)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl] N-[7-(3-chlorophenoxy)-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-N-[5-[[8-(3-chlorophenoxy)-7-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]oxy-2,5-dimethylhexan-2-yl]oxycarbonylcarbamate
CID 123708885
[(3S,7S,8S,9S)-8-hydroxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 90256241
tert-butyl N-[(3S,8S,9S,10S)-10-methyl-8,9-bis(2-methylprop-2-enoxy)-2-oxooxecan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121460502
[(3S,7S,8S,9S)-8-(3-fluorophenoxy)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]azanium chloride
CID 159081613
[(2S,3S,4S,8S)-8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(2-methylpropoxy)-9-oxooxonan-4-yl] cyclopentanecarboxylate
CID 86725046
tert-butyl N-(7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123430788
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(3S)-2-oxooxolan-3-yl]carbamate
CID 11781588
tert-butyl N-[8-(2,2-difluoroethoxy)-7-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate
CID 123666110
tert-butyl N-[(8S,9S)-8-cyclopent-2-en-1-yloxy-9-methyl-2-oxo-7-pentoxyoxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 90259923
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1R)-1,2,3,4-tetrahydroquinolizin-5-ium-1-yl]carbamate
CID 71559813

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-(3-fluorophenoxy)-7-hydroxy-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[8-(3-fluorophenoxy)-7-hydroxy-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 123847637) is tert-butyl N-[8-(3-fluorophenoxy)-7-hydroxy-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[8-(3-fluorophenoxy)-7-hydroxy-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[8-(3-fluorophenoxy)-7-hydroxy-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC1OC(=O)C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCC(O)C1Oc1cccc(F)c1.
What is the InChIKey of tert-butyl N-[8-(3-fluorophenoxy)-7-hydroxy-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is RUOAAYGYTFENEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FNO8/c1-15-20(33-17-11-8-10-16(26)14-17)19(28)13-9-12-18(21(29)32-15)27(22(30)34-24(2,3)4)23(31)35-25(5,6)7/h8,10-11,14-15,18-20,28H,9,12-13H2,1-7H3.
What are the key properties of tert-butyl N-[8-(3-fluorophenoxy)-7-hydroxy-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[8-(3-fluorophenoxy)-7-hydroxy-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 497.56 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-(3-fluorophenoxy)-7-hydroxy-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 123847637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).