(5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)-1,3-oxazolidin-2-one;chloride;hydrate

C15H21ClFN3O4 — CID 139064852

IUPAC(5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)-1,3-oxazolidin-2-one;chloride;hydrate
SMILESO.O=C1O[C@H](C[NH+]2CCOCC2)CN1/N=C/c1ccc(F)cc1.[Cl-]
InChIInChI=1S/C15H18FN3O3.ClH.H2O/c16-13-3-1-12(2-4-13)9-17-19-11-14(22-15(19)20)10-18-5-7-21-8-6-18;;/h1-4,9,14H,5-8,10-11H2;1H;1H2/b17-9+;;/t14-;;/m1../s1
InChIKeyPBVLDBPXXGZRAF-HQSPLBHSSA-N
MW361.80 g/mol
LogP-3.93
Rot. Bonds4

About (5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)-1,3-oxazolidin-2-one;chloride;hydrate

(5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)-1,3-oxazolidin-2-one;chloride;hydrate (PubChem CID 139064852) has the molecular formula C15H21ClFN3O4 and a molecular weight of 361.80 g/mol. Its IUPAC name is (5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)-1,3-oxazolidin-2-one;chloride;hydrate.

Molecular Properties

Compound Name(5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)-1,3-oxazolidin-2-one;chloride;hydrate
PubChem CID139064852
Molecular FormulaC15H21ClFN3O4
Molecular Weight361.80 g/mol
Exact Mass361.12
IUPAC Name(5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)-1,3-oxazolidin-2-one;chloride;hydrate
SMILESO.O=C1O[C@H](C[NH+]2CCOCC2)CN1/N=C/c1ccc(F)cc1.[Cl-]
InChIInChI=1S/C15H18FN3O3.ClH.H2O/c16-13-3-1-12(2-4-13)9-17-19-11-14(22-15(19)20)10-18-5-7-21-8-6-18;;/h1-4,9,14H,5-8,10-11H2;1H;1H2/b17-9+;;/t14-;;/m1../s1
InChIKeyPBVLDBPXXGZRAF-HQSPLBHSSA-N
XLogP-3.93
TPSA87.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 5-3.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)-1,3-oxazolidin-2-one;chloride;hydrate?
The IUPAC name of (5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)-1,3-oxazolidin-2-one;chloride;hydrate (CID 139064852) is (5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)-1,3-oxazolidin-2-one;chloride;hydrate.
What is the SMILES notation for (5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)-1,3-oxazolidin-2-one;chloride;hydrate?
The canonical SMILES for (5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)-1,3-oxazolidin-2-one;chloride;hydrate is O.O=C1O[C@H](C[NH+]2CCOCC2)CN1/N=C/c1ccc(F)cc1.[Cl-].
What is the InChIKey of (5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)-1,3-oxazolidin-2-one;chloride;hydrate?
The InChIKey is PBVLDBPXXGZRAF-HQSPLBHSSA-N. The full InChI is InChI=1S/C15H18FN3O3.ClH.H2O/c16-13-3-1-12(2-4-13)9-17-19-11-14(22-15(19)20)10-18-5-7-21-8-6-18;;/h1-4,9,14H,5-8,10-11H2;1H;1H2/b17-9+;;/t14-;;/m1../s1.
What are the key properties of (5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)-1,3-oxazolidin-2-one;chloride;hydrate?
(5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)-1,3-oxazolidin-2-one;chloride;hydrate has a molecular weight of 361.80 g/mol, XLogP of -3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)-1,3-oxazolidin-2-one;chloride;hydrate is sourced from PubChem (CID 139064852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).