3-[4-[(5S)-5-[(methylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,3-oxazinan-2-one

C15H17N3O4 — CID 58777768

IUPAC3-[4-[(5S)-5-[(methylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,3-oxazinan-2-one
SMILESC=NC[C@H]1CN(c2ccc(N3CCCOC3=O)cc2)C(=O)O1
InChIInChI=1S/C15H17N3O4/c1-16-9-13-10-18(15(20)22-13)12-5-3-11(4-6-12)17-7-2-8-21-14(17)19/h3-6,13H,1-2,7-10H2/t13-/m0/s1
InChIKeyQZMSPHMTDNKGQE-ZDUSSCGKSA-N
MW303.32 g/mol
LogP2.06
Rot. Bonds4

About 3-[4-[(5S)-5-[(methylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,3-oxazinan-2-one

3-[4-[(5S)-5-[(methylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,3-oxazinan-2-one (PubChem CID 58777768) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-[4-[(5S)-5-[(methylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[4-[(5S)-5-[(methylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,3-oxazinan-2-one
PubChem CID58777768
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name3-[4-[(5S)-5-[(methylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,3-oxazinan-2-one
SMILESC=NC[C@H]1CN(c2ccc(N3CCCOC3=O)cc2)C(=O)O1
InChIInChI=1S/C15H17N3O4/c1-16-9-13-10-18(15(20)22-13)12-5-3-11(4-6-12)17-7-2-8-21-14(17)19/h3-6,13H,1-2,7-10H2/t13-/m0/s1
InChIKeyQZMSPHMTDNKGQE-ZDUSSCGKSA-N
XLogP2.06
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[[(5S)-2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiourea
CID 10291524
3-(4-chlorophenyl)-1,3-oxazinan-2-one
CID 13450496
O-(2-hydroxyethyl) N-[[2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 21026220
(5S)-3-[3-fluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-5-[(methylideneamino)methyl]-1,3-oxazolidin-2-one
CID 163506167
(5R)-5-(hydroxymethyl)-3-(4-iodophenyl)-1,3-oxazolidin-2-one;3-phenyl-1,3-oxazolidin-2-one
CID 70208277
3-[4-(2-hydroxyethyl)phenyl]-1,3-oxazinan-2-one
CID 104549227
5-(azidomethyl)-3-(4-methylphenyl)-1,3-oxazolidin-2-one
CID 58239154
5-(hydroxymethyl)-3-(4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one
CID 22014481
5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-3-phenyl-1,3-oxazolidin-2-one
CID 117063703
(5S)-5-(bromomethyl)-3-(4-methylphenyl)-1,3-oxazolidin-2-one
CID 95564147
5-(azidomethyl)-3-phenyl-1,3-oxazolidin-2-one
CID 14011262
(5R)-5-(azidomethyl)-3-phenyl-1,3-oxazolidin-2-one
CID 11458625

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5S)-5-[(methylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,3-oxazinan-2-one?
The IUPAC name of 3-[4-[(5S)-5-[(methylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,3-oxazinan-2-one (CID 58777768) is 3-[4-[(5S)-5-[(methylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[4-[(5S)-5-[(methylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,3-oxazinan-2-one?
The canonical SMILES for 3-[4-[(5S)-5-[(methylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,3-oxazinan-2-one is C=NC[C@H]1CN(c2ccc(N3CCCOC3=O)cc2)C(=O)O1.
What is the InChIKey of 3-[4-[(5S)-5-[(methylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,3-oxazinan-2-one?
The InChIKey is QZMSPHMTDNKGQE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-16-9-13-10-18(15(20)22-13)12-5-3-11(4-6-12)17-7-2-8-21-14(17)19/h3-6,13H,1-2,7-10H2/t13-/m0/s1.
What are the key properties of 3-[4-[(5S)-5-[(methylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,3-oxazinan-2-one?
3-[4-[(5S)-5-[(methylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,3-oxazinan-2-one has a molecular weight of 303.32 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5S)-5-[(methylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 58777768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).