(1S,5S,6R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid

C19H19FN2O5 — CID 20788943

IUPAC(1S,5S,6R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid
SMILESCC(=O)NC[C@H]1CN(c2ccc(C3=C[C@@H]4[C@H](C3)[C@H]4C(=O)O)c(F)c2)C(=O)O1
InChIInChI=1S/C19H19FN2O5/c1-9(23)21-7-12-8-22(19(26)27-12)11-2-3-13(16(20)6-11)10-4-14-15(5-10)17(14)18(24)25/h2-4,6,12,14-15,17H,5,7-8H2,1H3,(H,21,23)(H,24,25)/t12-,14+,15-,17-/m0/s1
InChIKeyCYIWQMRWMPHFFC-GUSZCTEKSA-N
MW374.37 g/mol
LogP2.02
Rot. Bonds5

About (1S,5S,6R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid

(1S,5S,6R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid (PubChem CID 20788943) has the molecular formula C19H19FN2O5 and a molecular weight of 374.37 g/mol. Its IUPAC name is (1S,5S,6R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5S,6R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid
PubChem CID20788943
Molecular FormulaC19H19FN2O5
Molecular Weight374.37 g/mol
Exact Mass374.13
IUPAC Name(1S,5S,6R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid
SMILESCC(=O)NC[C@H]1CN(c2ccc(C3=C[C@@H]4[C@H](C3)[C@H]4C(=O)O)c(F)c2)C(=O)O1
InChIInChI=1S/C19H19FN2O5/c1-9(23)21-7-12-8-22(19(26)27-12)11-2-3-13(16(20)6-11)10-4-14-15(5-10)17(14)18(24)25/h2-4,6,12,14-15,17H,5,7-8H2,1H3,(H,21,23)(H,24,25)/t12-,14+,15-,17-/m0/s1
InChIKeyCYIWQMRWMPHFFC-GUSZCTEKSA-N
XLogP2.02
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,5S,6R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid with MolForge

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Related Compounds

(R)-3-(3-fluoro-4-(tetrahydro-2H-pyran-4-yl)phenyl)-2-oxooxazolidine-5-carboxamide
CID 9879646
(S)-(-)-N-[3-[4-(3,6-Dihydro-2H-pyran-4-yl)-3-fluorophenyl]-2-oxo-5-oxazolidinyl]methyl acetamide
CID 9905709
N-[[(5S)-3-[3-fluoro-4-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11221306
N-[[(5S)-3-[3-fluoro-4-[(1S,5R)-3-(2-hydroxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11303432
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
N-[[(5S)-3-[3,5-difluoro-4-[(1S,5R)-3-(2-hydroxyacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11304392
N-[[(5S)-3-[3,5-difluoro-4-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11314153
(1R,5S)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 11337850
N-[[(5S)-3-[3-fluoro-4-[(1R,5S)-3-(2-hydroxyacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11349846
N-[[(5S)-3-[3-fluoro-4-[(1S,5R)-3-formyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11382863
N-[[(5S)-3-[3-fluoro-4-[(1S,5R)-3-(2-hydroxy-2-methylpropanoyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11396009
N-[[(5S)-3-[4-[(1S,5R)-3-cyano-3-azabicyclo[3.1.0]hexan-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11428304

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid?
The IUPAC name of (1S,5S,6R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid (CID 20788943) is (1S,5S,6R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid.
What is the SMILES notation for (1S,5S,6R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid?
The canonical SMILES for (1S,5S,6R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid is CC(=O)NC[C@H]1CN(c2ccc(C3=C[C@@H]4[C@H](C3)[C@H]4C(=O)O)c(F)c2)C(=O)O1.
What is the InChIKey of (1S,5S,6R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid?
The InChIKey is CYIWQMRWMPHFFC-GUSZCTEKSA-N. The full InChI is InChI=1S/C19H19FN2O5/c1-9(23)21-7-12-8-22(19(26)27-12)11-2-3-13(16(20)6-11)10-4-14-15(5-10)17(14)18(24)25/h2-4,6,12,14-15,17H,5,7-8H2,1H3,(H,21,23)(H,24,25)/t12-,14+,15-,17-/m0/s1.
What are the key properties of (1S,5S,6R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid?
(1S,5S,6R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid has a molecular weight of 374.37 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]bicyclo[3.1.0]hex-2-ene-6-carboxylic acid is sourced from PubChem (CID 20788943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).