1-[(4S,5S)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidin-3-yl]ethanone

C14H19NO3 — CID 18651243

IUPAC1-[(4S,5S)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidin-3-yl]ethanone
SMILESCC(=O)N1[C@@H](CO)[C@H](c2ccccc2)OC1(C)C
InChIInChI=1S/C14H19NO3/c1-10(17)15-12(9-16)13(18-14(15,2)3)11-7-5-4-6-8-11/h4-8,12-13,16H,9H2,1-3H3/t12-,13-/m0/s1
InChIKeyHCKMSXDPYWNEHX-STQMWFEESA-N
MW249.31 g/mol
LogP1.70
Rot. Bonds2

About 1-[(4S,5S)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidin-3-yl]ethanone

1-[(4S,5S)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidin-3-yl]ethanone (PubChem CID 18651243) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-[(4S,5S)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(4S,5S)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidin-3-yl]ethanone
PubChem CID18651243
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-[(4S,5S)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidin-3-yl]ethanone
SMILESCC(=O)N1[C@@H](CO)[C@H](c2ccccc2)OC1(C)C
InChIInChI=1S/C14H19NO3/c1-10(17)15-12(9-16)13(18-14(15,2)3)11-7-5-4-6-8-11/h4-8,12-13,16H,9H2,1-3H3/t12-,13-/m0/s1
InChIKeyHCKMSXDPYWNEHX-STQMWFEESA-N
XLogP1.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidin-3-yl]ethanone?
The IUPAC name of 1-[(4S,5S)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidin-3-yl]ethanone (CID 18651243) is 1-[(4S,5S)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidin-3-yl]ethanone.
What is the SMILES notation for 1-[(4S,5S)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidin-3-yl]ethanone?
The canonical SMILES for 1-[(4S,5S)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidin-3-yl]ethanone is CC(=O)N1[C@@H](CO)[C@H](c2ccccc2)OC1(C)C.
What is the InChIKey of 1-[(4S,5S)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidin-3-yl]ethanone?
The InChIKey is HCKMSXDPYWNEHX-STQMWFEESA-N. The full InChI is InChI=1S/C14H19NO3/c1-10(17)15-12(9-16)13(18-14(15,2)3)11-7-5-4-6-8-11/h4-8,12-13,16H,9H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of 1-[(4S,5S)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidin-3-yl]ethanone?
1-[(4S,5S)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidin-3-yl]ethanone has a molecular weight of 249.31 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidin-3-yl]ethanone is sourced from PubChem (CID 18651243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).