tert-butyl 3-[2,6-difluoro-4-[(5S)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

C22H25F2N5O4 — CID 91092380

IUPACtert-butyl 3-[2,6-difluoro-4-[(5S)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCC(C)(C)OC(=O)C1C2CN(c3c(F)cc(N4C[C@@H](Cn5ccnn5)OC4=O)cc3F)CC21
InChIInChI=1S/C22H25F2N5O4/c1-22(2,3)33-20(30)18-14-10-27(11-15(14)18)19-16(23)6-12(7-17(19)24)29-9-13(32-21(29)31)8-28-5-4-25-26-28/h4-7,13-15,18H,8-11H2,1-3H3/t13-,14?,15?,18?/m1/s1
InChIKeyWZAWHIXMUDSSQZ-OQDWRCPYSA-N
MW461.47 g/mol
LogP2.61
Rot. Bonds5

About tert-butyl 3-[2,6-difluoro-4-[(5S)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

tert-butyl 3-[2,6-difluoro-4-[(5S)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 91092380) has the molecular formula C22H25F2N5O4 and a molecular weight of 461.47 g/mol. Its IUPAC name is tert-butyl 3-[2,6-difluoro-4-[(5S)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2,6-difluoro-4-[(5S)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID91092380
Molecular FormulaC22H25F2N5O4
Molecular Weight461.47 g/mol
Exact Mass461.19
IUPAC Nametert-butyl 3-[2,6-difluoro-4-[(5S)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCC(C)(C)OC(=O)C1C2CN(c3c(F)cc(N4C[C@@H](Cn5ccnn5)OC4=O)cc3F)CC21
InChIInChI=1S/C22H25F2N5O4/c1-22(2,3)33-20(30)18-14-10-27(11-15(14)18)19-16(23)6-12(7-17(19)24)29-9-13(32-21(29)31)8-28-5-4-25-26-28/h4-7,13-15,18H,8-11H2,1-3H3/t13-,14?,15?,18?/m1/s1
InChIKeyWZAWHIXMUDSSQZ-OQDWRCPYSA-N
XLogP2.61
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze tert-butyl 3-[2,6-difluoro-4-[(5S)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,5S)-3-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 59996353
(5R)-3-(3,5-difluoro-4-morpholin-4-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 126495772
tert-butyl 3-[4-(5-carbamoyl-2-oxo-1,3-oxazolidin-3-yl)-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 22505086
(5R)-3-[4-(1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 155319477
3-[4-[4-(1,1-dihydroxythietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 146310203
3-[3,5-difluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 126495773
(5R)-3-[4-[4-(1,1-dioxothietan-3-yl)piperidin-1-yl]-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 146310202
5-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-N-methyl-1,2,5-oxadiazepane-2-carboxamide
CID 59531433
(5R)-3-[3,5-difluoro-4-[(1R,5S)-3-thia-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 135148534
(5R)-3-[3,5-difluoro-4-[8-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 123254962
(5R)-3-[4-(5,6-dihydro-1,2,4-oxadiazin-4-yl)-3,5-difluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 58361721
tert-butyl N-[(1R,5S)-3-[3-fluoro-5-[4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
CID 11421287

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2,6-difluoro-4-[(5S)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of tert-butyl 3-[2,6-difluoro-4-[(5S)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 91092380) is tert-butyl 3-[2,6-difluoro-4-[(5S)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[2,6-difluoro-4-[(5S)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for tert-butyl 3-[2,6-difluoro-4-[(5S)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is CC(C)(C)OC(=O)C1C2CN(c3c(F)cc(N4C[C@@H](Cn5ccnn5)OC4=O)cc3F)CC21.
What is the InChIKey of tert-butyl 3-[2,6-difluoro-4-[(5S)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is WZAWHIXMUDSSQZ-OQDWRCPYSA-N. The full InChI is InChI=1S/C22H25F2N5O4/c1-22(2,3)33-20(30)18-14-10-27(11-15(14)18)19-16(23)6-12(7-17(19)24)29-9-13(32-21(29)31)8-28-5-4-25-26-28/h4-7,13-15,18H,8-11H2,1-3H3/t13-,14?,15?,18?/m1/s1.
What are the key properties of tert-butyl 3-[2,6-difluoro-4-[(5S)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
tert-butyl 3-[2,6-difluoro-4-[(5S)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 461.47 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2,6-difluoro-4-[(5S)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 91092380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).