ethyl 2-[1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-cyanopiperidin-4-yl]-2-cyanoacetate

C23H26FN5O5 — CID 68699857

IUPACethyl 2-[1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-cyanopiperidin-4-yl]-2-cyanoacetate
SMILESCCOC(=O)C(C#N)C1(C#N)CCN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CC1
InChIInChI=1S/C23H26FN5O5/c1-3-33-21(31)18(11-25)23(14-26)6-8-28(9-7-23)20-5-4-16(10-19(20)24)29-13-17(34-22(29)32)12-27-15(2)30/h4-5,10,17-18H,3,6-9,12-13H2,1-2H3,(H,27,30)/t17-,18?/m0/s1
InChIKeyZZPGPLXUTAMFDW-ZENAZSQFSA-N
MW471.49 g/mol
LogP2.10
Rot. Bonds7

About ethyl 2-[1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-cyanopiperidin-4-yl]-2-cyanoacetate

ethyl 2-[1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-cyanopiperidin-4-yl]-2-cyanoacetate (PubChem CID 68699857) has the molecular formula C23H26FN5O5 and a molecular weight of 471.49 g/mol. Its IUPAC name is ethyl 2-[1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-cyanopiperidin-4-yl]-2-cyanoacetate.

Molecular Properties

Compound Nameethyl 2-[1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-cyanopiperidin-4-yl]-2-cyanoacetate
PubChem CID68699857
Molecular FormulaC23H26FN5O5
Molecular Weight471.49 g/mol
Exact Mass471.19
IUPAC Nameethyl 2-[1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-cyanopiperidin-4-yl]-2-cyanoacetate
SMILESCCOC(=O)C(C#N)C1(C#N)CCN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CC1
InChIInChI=1S/C23H26FN5O5/c1-3-33-21(31)18(11-25)23(14-26)6-8-28(9-7-23)20-5-4-16(10-19(20)24)29-13-17(34-22(29)32)12-27-15(2)30/h4-5,10,17-18H,3,6-9,12-13H2,1-2H3,(H,27,30)/t17-,18?/m0/s1
InChIKeyZZPGPLXUTAMFDW-ZENAZSQFSA-N
XLogP2.10
TPSA135.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxylate
CID 11270450
N-[[(5S)-3-[4-[4-[cyano(cyclopropyl)methyl]-4-hydroxypiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11339414
N-[[(5S)-3-[3-fluoro-4-(2-methyl-6-azaspiro[2.5]octan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 70883888
N-[[3-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462595
N-[[3-[4-[4-(2-cyano-2-hydroxyethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 87954086
N-[[(5S)-3-[3-fluoro-4-(4-hydroxy-4-prop-2-ynylpiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11749595
N-[[(5S)-3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11290525
N-[[3-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142224217
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[[(5S)-3-[4-[(3S)-3-cyanopyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 44610035
N-[[3-[4-(3-cyanopyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67132306
N-[[(5S)-3-[3-fluoro-4-(4-oxo-1-oxa-4λ4-thia-8-azaspiro[4.5]decan-8-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59218571

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-cyanopiperidin-4-yl]-2-cyanoacetate?
The IUPAC name of ethyl 2-[1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-cyanopiperidin-4-yl]-2-cyanoacetate (CID 68699857) is ethyl 2-[1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-cyanopiperidin-4-yl]-2-cyanoacetate.
What is the SMILES notation for ethyl 2-[1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-cyanopiperidin-4-yl]-2-cyanoacetate?
The canonical SMILES for ethyl 2-[1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-cyanopiperidin-4-yl]-2-cyanoacetate is CCOC(=O)C(C#N)C1(C#N)CCN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CC1.
What is the InChIKey of ethyl 2-[1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-cyanopiperidin-4-yl]-2-cyanoacetate?
The InChIKey is ZZPGPLXUTAMFDW-ZENAZSQFSA-N. The full InChI is InChI=1S/C23H26FN5O5/c1-3-33-21(31)18(11-25)23(14-26)6-8-28(9-7-23)20-5-4-16(10-19(20)24)29-13-17(34-22(29)32)12-27-15(2)30/h4-5,10,17-18H,3,6-9,12-13H2,1-2H3,(H,27,30)/t17-,18?/m0/s1.
What are the key properties of ethyl 2-[1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-cyanopiperidin-4-yl]-2-cyanoacetate?
ethyl 2-[1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-cyanopiperidin-4-yl]-2-cyanoacetate has a molecular weight of 471.49 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-cyanopiperidin-4-yl]-2-cyanoacetate is sourced from PubChem (CID 68699857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).