tert-butyl N-[8-(2,2-difluoroethoxy)-7-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate

C25H36F3NO6 — CID 123666110

IUPACtert-butyl N-[8-(2,2-difluoroethoxy)-7-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate
SMILESCOCN(C(=O)OC(C)(C)C)C1CCCC(Cc2ccc(F)cc2)C(OCC(F)F)C(C)OC1=O
InChIInChI=1S/C25H36F3NO6/c1-16-22(33-14-21(27)28)18(13-17-9-11-19(26)12-10-17)7-6-8-20(23(30)34-16)29(15-32-5)24(31)35-25(2,3)4/h9-12,16,18,20-22H,6-8,13-15H2,1-5H3
InChIKeyKVBZYSMNLJSALK-UHFFFAOYSA-N
MW503.56 g/mol
LogP4.96
Rot. Bonds8

About tert-butyl N-[8-(2,2-difluoroethoxy)-7-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate

tert-butyl N-[8-(2,2-difluoroethoxy)-7-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate (PubChem CID 123666110) has the molecular formula C25H36F3NO6 and a molecular weight of 503.56 g/mol. Its IUPAC name is tert-butyl N-[8-(2,2-difluoroethoxy)-7-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-(2,2-difluoroethoxy)-7-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate
PubChem CID123666110
Molecular FormulaC25H36F3NO6
Molecular Weight503.56 g/mol
Exact Mass503.25
IUPAC Nametert-butyl N-[8-(2,2-difluoroethoxy)-7-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate
SMILESCOCN(C(=O)OC(C)(C)C)C1CCCC(Cc2ccc(F)cc2)C(OCC(F)F)C(C)OC1=O
InChIInChI=1S/C25H36F3NO6/c1-16-22(33-14-21(27)28)18(13-17-9-11-19(26)12-10-17)7-6-8-20(23(30)34-16)29(15-32-5)24(31)35-25(2,3)4/h9-12,16,18,20-22H,6-8,13-15H2,1-5H3
InChIKeyKVBZYSMNLJSALK-UHFFFAOYSA-N
XLogP4.96
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[8-cyclopentyloxy-9-methyl-7-(3-methylbutyl)-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate
CID 123238923
(3S,7R,8R,9S)-3-amino-7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)oxonan-2-one;hydrochloride
CID 158438374
[8-amino-4-[(4-fluorophenyl)methyl]-2-methyl-9-oxooxonan-3-yl] cyclopentanecarboxylate
CID 123704153
[(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-[8-(3-fluorophenoxy)-7-hydroxy-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123847637
tert-butyl N-[9-methyl-8-(2-methylpropoxy)-2-oxo-7-(2,2,2-trifluoroethyl)-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123497848
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-[(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-[9-methyl-7-[[3-[[8-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-2-oxo-8-pentoxy-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123635497
tert-butyl N-[8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamate
CID 123731761
tert-butyl N-[7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate
CID 123934696
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-[8-(2,2-difluoroethoxy)-7-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate?
The IUPAC name of tert-butyl N-[8-(2,2-difluoroethoxy)-7-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate (CID 123666110) is tert-butyl N-[8-(2,2-difluoroethoxy)-7-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate.
What is the SMILES notation for tert-butyl N-[8-(2,2-difluoroethoxy)-7-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate?
The canonical SMILES for tert-butyl N-[8-(2,2-difluoroethoxy)-7-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate is COCN(C(=O)OC(C)(C)C)C1CCCC(Cc2ccc(F)cc2)C(OCC(F)F)C(C)OC1=O.
What is the InChIKey of tert-butyl N-[8-(2,2-difluoroethoxy)-7-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate?
The InChIKey is KVBZYSMNLJSALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F3NO6/c1-16-22(33-14-21(27)28)18(13-17-9-11-19(26)12-10-17)7-6-8-20(23(30)34-16)29(15-32-5)24(31)35-25(2,3)4/h9-12,16,18,20-22H,6-8,13-15H2,1-5H3.
What are the key properties of tert-butyl N-[8-(2,2-difluoroethoxy)-7-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate?
tert-butyl N-[8-(2,2-difluoroethoxy)-7-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate has a molecular weight of 503.56 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-(2,2-difluoroethoxy)-7-[(4-fluorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate is sourced from PubChem (CID 123666110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).