tert-butyl 3-[4-(5-carbamoyl-2-oxo-1,3-oxazolidin-3-yl)-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

C20H23F2N3O5 — CID 22505086

IUPACtert-butyl 3-[4-(5-carbamoyl-2-oxo-1,3-oxazolidin-3-yl)-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCC(C)(C)OC(=O)C1C2CN(c3c(F)cc(N4CC(C(N)=O)OC4=O)cc3F)CC21
InChIInChI=1S/C20H23F2N3O5/c1-20(2,3)30-18(27)15-10-6-24(7-11(10)15)16-12(21)4-9(5-13(16)22)25-8-14(17(23)26)29-19(25)28/h4-5,10-11,14-15H,6-8H2,1-3H3,(H2,23,26)
InChIKeyQRKNKEGRTYZYHY-UHFFFAOYSA-N
MW423.42 g/mol
LogP1.80
Rot. Bonds4

About tert-butyl 3-[4-(5-carbamoyl-2-oxo-1,3-oxazolidin-3-yl)-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

tert-butyl 3-[4-(5-carbamoyl-2-oxo-1,3-oxazolidin-3-yl)-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 22505086) has the molecular formula C20H23F2N3O5 and a molecular weight of 423.42 g/mol. Its IUPAC name is tert-butyl 3-[4-(5-carbamoyl-2-oxo-1,3-oxazolidin-3-yl)-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(5-carbamoyl-2-oxo-1,3-oxazolidin-3-yl)-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID22505086
Molecular FormulaC20H23F2N3O5
Molecular Weight423.42 g/mol
Exact Mass423.16
IUPAC Nametert-butyl 3-[4-(5-carbamoyl-2-oxo-1,3-oxazolidin-3-yl)-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCC(C)(C)OC(=O)C1C2CN(c3c(F)cc(N4CC(C(N)=O)OC4=O)cc3F)CC21
InChIInChI=1S/C20H23F2N3O5/c1-20(2,3)30-18(27)15-10-6-24(7-11(10)15)16-12(21)4-9(5-13(16)22)25-8-14(17(23)26)29-19(25)28/h4-5,10-11,14-15H,6-8H2,1-3H3,(H2,23,26)
InChIKeyQRKNKEGRTYZYHY-UHFFFAOYSA-N
XLogP1.80
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[4-(5-carbamoyl-2-oxo-1,3-oxazolidin-3-yl)-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate with MolForge

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Related Compounds

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
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-(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)-2-oxo-1,3-oxazolidine-5-carboxamide
CID 11536643
3-[4-(1,1-dioxo-1,4-thiazepan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 11625257
tert-butyl 3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 20771012
methyl 3-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 90756656
3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 22505084
tert-butyl 3-[4-[5-[[(2,2-difluoroethanethioyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 20771010
(5R)-3-(4-fluoro-3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidine-5-carboxamide
CID 10215035
(5R)-3-(3,5-difluoro-4-morpholin-4-ylphenyl)-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide
CID 10215354
3-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 69022376
(5R)-3-[4-[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 58978127

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(5-carbamoyl-2-oxo-1,3-oxazolidin-3-yl)-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of 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) is tert-butyl 3-[4-(5-carbamoyl-2-oxo-1,3-oxazolidin-3-yl)-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(5-carbamoyl-2-oxo-1,3-oxazolidin-3-yl)-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(5-carbamoyl-2-oxo-1,3-oxazolidin-3-yl)-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is CC(C)(C)OC(=O)C1C2CN(c3c(F)cc(N4CC(C(N)=O)OC4=O)cc3F)CC21.
What is the InChIKey of tert-butyl 3-[4-(5-carbamoyl-2-oxo-1,3-oxazolidin-3-yl)-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is QRKNKEGRTYZYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O5/c1-20(2,3)30-18(27)15-10-6-24(7-11(10)15)16-12(21)4-9(5-13(16)22)25-8-14(17(23)26)29-19(25)28/h4-5,10-11,14-15H,6-8H2,1-3H3,(H2,23,26).
What are the key properties of tert-butyl 3-[4-(5-carbamoyl-2-oxo-1,3-oxazolidin-3-yl)-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
tert-butyl 3-[4-(5-carbamoyl-2-oxo-1,3-oxazolidin-3-yl)-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 423.42 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(5-carbamoyl-2-oxo-1,3-oxazolidin-3-yl)-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 22505086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).