(4S)-3-[(2S,3S)-3-hydroxy-2,4-dimethylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C13H23NO4 — CID 12684904

IUPAC(4S)-3-[(2S,3S)-3-hydroxy-2,4-dimethylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@H](C)[C@@H](O)C(C)C
InChIInChI=1S/C13H23NO4/c1-7(2)10-6-18-13(17)14(10)12(16)9(5)11(15)8(3)4/h7-11,15H,6H2,1-5H3/t9-,10+,11-/m0/s1
InChIKeyPJIXADXSQWLXEG-AXFHLTTASA-N
MW257.33 g/mol
LogP1.64
Rot. Bonds4

About (4S)-3-[(2S,3S)-3-hydroxy-2,4-dimethylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2S,3S)-3-hydroxy-2,4-dimethylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 12684904) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is (4S)-3-[(2S,3S)-3-hydroxy-2,4-dimethylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,3S)-3-hydroxy-2,4-dimethylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID12684904
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name(4S)-3-[(2S,3S)-3-hydroxy-2,4-dimethylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@H](C)[C@@H](O)C(C)C
InChIInChI=1S/C13H23NO4/c1-7(2)10-6-18-13(17)14(10)12(16)9(5)11(15)8(3)4/h7-11,15H,6H2,1-5H3/t9-,10+,11-/m0/s1
InChIKeyPJIXADXSQWLXEG-AXFHLTTASA-N
XLogP1.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3S)-3-hydroxy-2,4-dimethylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3S)-3-hydroxy-2,4-dimethylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 12684904) is (4S)-3-[(2S,3S)-3-hydroxy-2,4-dimethylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,3S)-3-hydroxy-2,4-dimethylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3S)-3-hydroxy-2,4-dimethylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1C(=O)[C@@H](C)[C@@H](O)C(C)C.
What is the InChIKey of (4S)-3-[(2S,3S)-3-hydroxy-2,4-dimethylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is PJIXADXSQWLXEG-AXFHLTTASA-N. The full InChI is InChI=1S/C13H23NO4/c1-7(2)10-6-18-13(17)14(10)12(16)9(5)11(15)8(3)4/h7-11,15H,6H2,1-5H3/t9-,10+,11-/m0/s1.
What are the key properties of (4S)-3-[(2S,3S)-3-hydroxy-2,4-dimethylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,3S)-3-hydroxy-2,4-dimethylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 257.33 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3S)-3-hydroxy-2,4-dimethylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 12684904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).