(5S)-5-(azidomethyl)-3-[4-(3-fluoro-4-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-2-one

C15H16FN5O3 — CID 86591695

IUPAC(5S)-5-(azidomethyl)-3-[4-(3-fluoro-4-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-2-one
SMILES[N-]=[N+]=NC[C@@H]1CN(c2ccc(N3CCC(=O)C(F)C3)cc2)C(=O)O1
InChIInChI=1S/C15H16FN5O3/c16-13-9-20(6-5-14(13)22)10-1-3-11(4-2-10)21-8-12(7-18-19-17)24-15(21)23/h1-4,12-13H,5-9H2/t12-,13?/m1/s1
InChIKeyMULGNESHHYXLPU-PZORYLMUSA-N
MW333.32 g/mol
LogP2.44
Rot. Bonds4

About (5S)-5-(azidomethyl)-3-[4-(3-fluoro-4-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-2-one

(5S)-5-(azidomethyl)-3-[4-(3-fluoro-4-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 86591695) has the molecular formula C15H16FN5O3 and a molecular weight of 333.32 g/mol. Its IUPAC name is (5S)-5-(azidomethyl)-3-[4-(3-fluoro-4-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(azidomethyl)-3-[4-(3-fluoro-4-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-2-one
PubChem CID86591695
Molecular FormulaC15H16FN5O3
Molecular Weight333.32 g/mol
Exact Mass333.12
IUPAC Name(5S)-5-(azidomethyl)-3-[4-(3-fluoro-4-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-2-one
SMILES[N-]=[N+]=NC[C@@H]1CN(c2ccc(N3CCC(=O)C(F)C3)cc2)C(=O)O1
InChIInChI=1S/C15H16FN5O3/c16-13-9-20(6-5-14(13)22)10-1-3-11(4-2-10)21-8-12(7-18-19-17)24-15(21)23/h1-4,12-13H,5-9H2/t12-,13?/m1/s1
InChIKeyMULGNESHHYXLPU-PZORYLMUSA-N
XLogP2.44
TPSA98.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

5-(azidomethyl)-3-(4-methylphenyl)-1,3-oxazolidin-2-one
CID 58239154
(5R)-5-(azidomethyl)-3-phenyl-1,3-oxazolidin-2-one
CID 11458625
5-(azidomethyl)-3-phenyl-1,3-oxazolidin-2-one
CID 14011262
5-(azidomethyl)-3-(4-propan-2-ylphenyl)-1,3-oxazolidin-2-one
CID 14011248
(5R)-5-(azidomethyl)-3-[4-(1,2-oxazol-3-yl)phenyl]-1,3-oxazolidin-2-one
CID 86604589
(5R)-5-(azidomethyl)-3-(3-fluoro-4-methylsulfanylphenyl)-1,3-oxazolidin-2-one
CID 59905900
5-(azidomethyl)-3-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 15813590
(5R)-5-(azidomethyl)-3-[3-fluoro-4-(2-oxo-3-phenylimidazolidin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 58619742
(5R)-5-(azidomethyl)-3-[3-fluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 58697735
5-(azidomethyl)-3-(6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-3-yl)-1,3-oxazolidin-2-one
CID 72636944
(5R)-5-(azidomethyl)-3-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 71548966
(5S)-3-[4-(2-azidoethyl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 59667582

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(azidomethyl)-3-[4-(3-fluoro-4-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-(azidomethyl)-3-[4-(3-fluoro-4-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-2-one (CID 86591695) is (5S)-5-(azidomethyl)-3-[4-(3-fluoro-4-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-(azidomethyl)-3-[4-(3-fluoro-4-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-(azidomethyl)-3-[4-(3-fluoro-4-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-2-one is [N-]=[N+]=NC[C@@H]1CN(c2ccc(N3CCC(=O)C(F)C3)cc2)C(=O)O1.
What is the InChIKey of (5S)-5-(azidomethyl)-3-[4-(3-fluoro-4-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is MULGNESHHYXLPU-PZORYLMUSA-N. The full InChI is InChI=1S/C15H16FN5O3/c16-13-9-20(6-5-14(13)22)10-1-3-11(4-2-10)21-8-12(7-18-19-17)24-15(21)23/h1-4,12-13H,5-9H2/t12-,13?/m1/s1.
What are the key properties of (5S)-5-(azidomethyl)-3-[4-(3-fluoro-4-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-2-one?
(5S)-5-(azidomethyl)-3-[4-(3-fluoro-4-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 333.32 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(azidomethyl)-3-[4-(3-fluoro-4-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 86591695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).