tert-butyl N-[(3S,7R,8R,9S)-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamate

C29H33F6NO6 — CID 118653537

IUPACtert-butyl N-[(3S,7R,8R,9S)-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamate
SMILESC[C@@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)COC[C@@H](Cc2ccc(C(F)(F)F)cc2)[C@H]1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H33F6NO6/c1-17-23(14-19-7-11-22(12-8-19)41-29(33,34)35)20(13-18-5-9-21(10-6-18)28(30,31)32)15-39-16-24(25(37)40-17)36-26(38)42-27(2,3)4/h5-12,17,20,23-24H,13-16H2,1-4H3,(H,36,38)/t17-,20+,23-,24-/m0/s1
InChIKeyQKJXIMBTIGCTOU-UHVVYFEBSA-N
MW605.57 g/mol
LogP6.48
Rot. Bonds6

About tert-butyl N-[(3S,7R,8R,9S)-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamate

tert-butyl N-[(3S,7R,8R,9S)-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamate (PubChem CID 118653537) has the molecular formula C29H33F6NO6 and a molecular weight of 605.57 g/mol. Its IUPAC name is tert-butyl N-[(3S,7R,8R,9S)-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,7R,8R,9S)-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamate
PubChem CID118653537
Molecular FormulaC29H33F6NO6
Molecular Weight605.57 g/mol
Exact Mass605.22
IUPAC Nametert-butyl N-[(3S,7R,8R,9S)-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamate
SMILESC[C@@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)COC[C@@H](Cc2ccc(C(F)(F)F)cc2)[C@H]1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H33F6NO6/c1-17-23(14-19-7-11-22(12-8-19)41-29(33,34)35)20(13-18-5-9-21(10-6-18)28(30,31)32)15-39-16-24(25(37)40-17)36-26(38)42-27(2,3)4/h5-12,17,20,23-24H,13-16H2,1-4H3,(H,36,38)/t17-,20+,23-,24-/m0/s1
InChIKeyQKJXIMBTIGCTOU-UHVVYFEBSA-N
XLogP6.48
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.57
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(3S,7R,8R,9S)-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

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)-7,8-bis[(3-methoxyphenyl)methyl]-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate
CID 118653524
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-(7-benzyl-9-methyl-2-oxo-8-phenoxy-1,5-dioxonan-3-yl)carbamate
CID 123172116
tert-butyl N-[8-benzyl-9-methyl-2-oxo-7-(3-phenylpropyl)oxonan-3-yl]carbamate
CID 123800014
[2-[[(3S,7R,8R,9S)-8-benzyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 118653382
tert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate
CID 118501808
(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-phenylpropyl)-8-[[4-(trifluoromethoxy)phenyl]methyl]-1,5-dioxonan-2-one;hydrochloride
CID 162314675
tert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxy-1,5-dioxonan-3-yl)carbamate
CID 123976019
[(3S,7R,8S,9S)-7-benzyl-8-(hydroxymethyl)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamic acid
CID 118645522
tert-butyl N-[9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate
CID 123502531
tert-butyl N-[(3S,7R,8R,9S)-7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate
CID 118501804

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,7R,8R,9S)-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,7R,8R,9S)-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamate (CID 118653537) is tert-butyl N-[(3S,7R,8R,9S)-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,7R,8R,9S)-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,7R,8R,9S)-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamate is C[C@@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)COC[C@@H](Cc2ccc(C(F)(F)F)cc2)[C@H]1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[(3S,7R,8R,9S)-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamate?
The InChIKey is QKJXIMBTIGCTOU-UHVVYFEBSA-N. The full InChI is InChI=1S/C29H33F6NO6/c1-17-23(14-19-7-11-22(12-8-19)41-29(33,34)35)20(13-18-5-9-21(10-6-18)28(30,31)32)15-39-16-24(25(37)40-17)36-26(38)42-27(2,3)4/h5-12,17,20,23-24H,13-16H2,1-4H3,(H,36,38)/t17-,20+,23-,24-/m0/s1.
What are the key properties of tert-butyl N-[(3S,7R,8R,9S)-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamate?
tert-butyl N-[(3S,7R,8R,9S)-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamate has a molecular weight of 605.57 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,7R,8R,9S)-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamate is sourced from PubChem (CID 118653537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).