ethyl 6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxylate

C22H28FN3O5 — CID 11270450

IUPACethyl 6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)C1CC12CCN(c1ccc(N3C[C@H](CNC(C)=O)OC3=O)cc1F)CC2
InChIInChI=1S/C22H28FN3O5/c1-3-30-20(28)17-11-22(17)6-8-25(9-7-22)19-5-4-15(10-18(19)23)26-13-16(31-21(26)29)12-24-14(2)27/h4-5,10,16-17H,3,6-9,11-13H2,1-2H3,(H,24,27)/t16-,17?/m0/s1
InChIKeyZJKMVQNENXXVIV-BHWOMJMDSA-N
MW433.48 g/mol
LogP2.46
Rot. Bonds6

About ethyl 6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxylate

ethyl 6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxylate (PubChem CID 11270450) has the molecular formula C22H28FN3O5 and a molecular weight of 433.48 g/mol. Its IUPAC name is ethyl 6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxylate
PubChem CID11270450
Molecular FormulaC22H28FN3O5
Molecular Weight433.48 g/mol
Exact Mass433.20
IUPAC Nameethyl 6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)C1CC12CCN(c1ccc(N3C[C@H](CNC(C)=O)OC3=O)cc1F)CC2
InChIInChI=1S/C22H28FN3O5/c1-3-30-20(28)17-11-22(17)6-8-25(9-7-22)19-5-4-15(10-18(19)23)26-13-16(31-21(26)29)12-24-14(2)27/h4-5,10,16-17H,3,6-9,11-13H2,1-2H3,(H,24,27)/t16-,17?/m0/s1
InChIKeyZJKMVQNENXXVIV-BHWOMJMDSA-N
XLogP2.46
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxylate with MolForge

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Related Compounds

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
ethyl 2-[1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-cyanopiperidin-4-yl]-2-cyanoacetate
CID 68699857
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-[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
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
ethyl N-[(3R,4R)-1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-hydroxypyrrolidin-3-yl]carbamate
CID 70195667
N-[[3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21473386
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556
N-[[(5S)-3-[4-[3-(difluoromethylidene)azetidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 70196493
N-[[(5S)-3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15381194
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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxylate?
The IUPAC name of ethyl 6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxylate (CID 11270450) is ethyl 6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for ethyl 6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for ethyl 6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxylate is CCOC(=O)C1CC12CCN(c1ccc(N3C[C@H](CNC(C)=O)OC3=O)cc1F)CC2.
What is the InChIKey of ethyl 6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxylate?
The InChIKey is ZJKMVQNENXXVIV-BHWOMJMDSA-N. The full InChI is InChI=1S/C22H28FN3O5/c1-3-30-20(28)17-11-22(17)6-8-25(9-7-22)19-5-4-15(10-18(19)23)26-13-16(31-21(26)29)12-24-14(2)27/h4-5,10,16-17H,3,6-9,11-13H2,1-2H3,(H,24,27)/t16-,17?/m0/s1.
What are the key properties of ethyl 6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxylate?
ethyl 6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxylate has a molecular weight of 433.48 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 11270450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).