methyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C19H22FN3O5 — CID 11303878

IUPACmethyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCOC(=O)N1C[C@@H]2C(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)[C@@H]2C1
InChIInChI=1S/C19H22FN3O5/c1-10(24)21-6-12-7-23(19(26)28-12)11-3-4-13(16(20)5-11)17-14-8-22(9-15(14)17)18(25)27-2/h3-5,12,14-15,17H,6-9H2,1-2H3,(H,21,24)/t12-,14-,15+,17?/m0/s1
InChIKeyXECSZBXTOKSANP-NTIGPLPUSA-N
MW391.40 g/mol
LogP1.70
Rot. Bonds4

About methyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

methyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 11303878) has the molecular formula C19H22FN3O5 and a molecular weight of 391.40 g/mol. Its IUPAC name is methyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID11303878
Molecular FormulaC19H22FN3O5
Molecular Weight391.40 g/mol
Exact Mass391.15
IUPAC Namemethyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCOC(=O)N1C[C@@H]2C(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)[C@@H]2C1
InChIInChI=1S/C19H22FN3O5/c1-10(24)21-6-12-7-23(19(26)28-12)11-3-4-13(16(20)5-11)17-14-8-22(9-15(14)17)18(25)27-2/h3-5,12,14-15,17H,6-9H2,1-2H3,(H,21,24)/t12-,14-,15+,17?/m0/s1
InChIKeyXECSZBXTOKSANP-NTIGPLPUSA-N
XLogP1.70
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of methyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 11303878) is methyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for methyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for methyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is COC(=O)N1C[C@@H]2C(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)[C@@H]2C1.
What is the InChIKey of methyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is XECSZBXTOKSANP-NTIGPLPUSA-N. The full InChI is InChI=1S/C19H22FN3O5/c1-10(24)21-6-12-7-23(19(26)28-12)11-3-4-13(16(20)5-11)17-14-8-22(9-15(14)17)18(25)27-2/h3-5,12,14-15,17H,6-9H2,1-2H3,(H,21,24)/t12-,14-,15+,17?/m0/s1.
What are the key properties of methyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
methyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 391.40 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 11303878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).