tert-butyl N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamate

C23H34FNO6 — CID 118652331

IUPACtert-butyl N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamate
SMILESCOCC[C@H]1OCC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H]1Cc1ccc(F)cc1
InChIInChI=1S/C23H34FNO6/c1-15-18(14-16-6-8-17(24)9-7-16)20(11-12-28-5)29-13-10-19(21(26)30-15)25-22(27)31-23(2,3)4/h6-9,15,18-20H,10-14H2,1-5H3,(H,25,27)/t15-,18-,19-,20+/m0/s1
InChIKeyUXYYKNZPQZBBKQ-MVJPYGJCSA-N
MW439.52 g/mol
LogP3.63
Rot. Bonds6

About tert-butyl N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamate

tert-butyl N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamate (PubChem CID 118652331) has the molecular formula C23H34FNO6 and a molecular weight of 439.52 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamate
PubChem CID118652331
Molecular FormulaC23H34FNO6
Molecular Weight439.52 g/mol
Exact Mass439.24
IUPAC Nametert-butyl N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamate
SMILESCOCC[C@H]1OCC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H]1Cc1ccc(F)cc1
InChIInChI=1S/C23H34FNO6/c1-15-18(14-16-6-8-17(24)9-7-16)20(11-12-28-5)29-13-10-19(21(26)30-15)25-22(27)31-23(2,3)4/h6-9,15,18-20H,10-14H2,1-5H3,(H,25,27)/t15-,18-,19-,20+/m0/s1
InChIKeyUXYYKNZPQZBBKQ-MVJPYGJCSA-N
XLogP3.63
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamate
CID 123731761
tert-butyl N-[(2R,3S,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamate
CID 118652325
N-[(2R,3S,4S,7S)-2-ethyl-3-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-1,5-dioxonan-7-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 118652450
tert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate
CID 118501808
(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-4,7-dimethyl-2-(2-phenylethyl)-1,5-dioxonan-6-one;(2S)-4-[(3R,4S,5S)-4-[(4-fluorophenyl)methyl]-5-hydroxy-1-phenylhexan-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 157097192
tert-butyl N-[(3S,7S,8S,9S)-8-benzyl-9-methyl-2-oxo-7-propoxyoxonan-3-yl]carbamate
CID 118199379
tert-butyl N-[8-benzyl-9-methyl-2-oxo-7-(3-phenylpropyl)oxonan-3-yl]carbamate
CID 123800014
tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]oxonan-3-yl]carbamate
CID 118501822
tert-butyl N-[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamate
CID 118501798
tert-butyl N-[(3S,7R,8R,9S)-7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate
CID 118501804
tert-butyl N-[7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate
CID 123934696
tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]carbamate;4-fluorophenol
CID 145346526

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamate (CID 118652331) is tert-butyl N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamate is COCC[C@H]1OCC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H]1Cc1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamate?
The InChIKey is UXYYKNZPQZBBKQ-MVJPYGJCSA-N. The full InChI is InChI=1S/C23H34FNO6/c1-15-18(14-16-6-8-17(24)9-7-16)20(11-12-28-5)29-13-10-19(21(26)30-15)25-22(27)31-23(2,3)4/h6-9,15,18-20H,10-14H2,1-5H3,(H,25,27)/t15-,18-,19-,20+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamate?
tert-butyl N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamate has a molecular weight of 439.52 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S,4S,7S)-3-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamate is sourced from PubChem (CID 118652331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).