(5S)-5-[(4-methoxyanilino)methyl]-3-methyl-1,3-oxazolidin-2-one

C12H16N2O3 — CID 59735380

IUPAC(5S)-5-[(4-methoxyanilino)methyl]-3-methyl-1,3-oxazolidin-2-one
SMILESCOc1ccc(NC[C@H]2CN(C)C(=O)O2)cc1
InChIInChI=1S/C12H16N2O3/c1-14-8-11(17-12(14)15)7-13-9-3-5-10(16-2)6-4-9/h3-6,11,13H,7-8H2,1-2H3/t11-/m0/s1
InChIKeyKYPWHWSGNMVUHB-NSHDSACASA-N
MW236.27 g/mol
LogP1.56
Rot. Bonds4

About (5S)-5-[(4-methoxyanilino)methyl]-3-methyl-1,3-oxazolidin-2-one

(5S)-5-[(4-methoxyanilino)methyl]-3-methyl-1,3-oxazolidin-2-one (PubChem CID 59735380) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (5S)-5-[(4-methoxyanilino)methyl]-3-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(4-methoxyanilino)methyl]-3-methyl-1,3-oxazolidin-2-one
PubChem CID59735380
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(5S)-5-[(4-methoxyanilino)methyl]-3-methyl-1,3-oxazolidin-2-one
SMILESCOc1ccc(NC[C@H]2CN(C)C(=O)O2)cc1
InChIInChI=1S/C12H16N2O3/c1-14-8-11(17-12(14)15)7-13-9-3-5-10(16-2)6-4-9/h3-6,11,13H,7-8H2,1-2H3/t11-/m0/s1
InChIKeyKYPWHWSGNMVUHB-NSHDSACASA-N
XLogP1.56
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-methoxyanilino)methyl]-3-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-[(4-methoxyanilino)methyl]-3-methyl-1,3-oxazolidin-2-one (CID 59735380) is (5S)-5-[(4-methoxyanilino)methyl]-3-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-[(4-methoxyanilino)methyl]-3-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-[(4-methoxyanilino)methyl]-3-methyl-1,3-oxazolidin-2-one is COc1ccc(NC[C@H]2CN(C)C(=O)O2)cc1.
What is the InChIKey of (5S)-5-[(4-methoxyanilino)methyl]-3-methyl-1,3-oxazolidin-2-one?
The InChIKey is KYPWHWSGNMVUHB-NSHDSACASA-N. The full InChI is InChI=1S/C12H16N2O3/c1-14-8-11(17-12(14)15)7-13-9-3-5-10(16-2)6-4-9/h3-6,11,13H,7-8H2,1-2H3/t11-/m0/s1.
What are the key properties of (5S)-5-[(4-methoxyanilino)methyl]-3-methyl-1,3-oxazolidin-2-one?
(5S)-5-[(4-methoxyanilino)methyl]-3-methyl-1,3-oxazolidin-2-one has a molecular weight of 236.27 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4-methoxyanilino)methyl]-3-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 59735380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).