(2S)-2-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)butanal

C8H13NO3 — CID 137474263

IUPAC(2S)-2-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)butanal
SMILESC[C@H](C=O)CCN1CCOC1=O
InChIInChI=1S/C8H13NO3/c1-7(6-10)2-3-9-4-5-12-8(9)11/h6-7H,2-5H2,1H3/t7-/m0/s1
InChIKeySXMDGHKWWFMRCE-ZETCQYMHSA-N
MW171.20 g/mol
LogP0.66
Rot. Bonds4

About (2S)-2-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)butanal

(2S)-2-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)butanal (PubChem CID 137474263) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (2S)-2-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)butanal.

Molecular Properties

Compound Name(2S)-2-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)butanal
PubChem CID137474263
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(2S)-2-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)butanal
SMILESC[C@H](C=O)CCN1CCOC1=O
InChIInChI=1S/C8H13NO3/c1-7(6-10)2-3-9-4-5-12-8(9)11/h6-7H,2-5H2,1H3/t7-/m0/s1
InChIKeySXMDGHKWWFMRCE-ZETCQYMHSA-N
XLogP0.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)butanal?
The IUPAC name of (2S)-2-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)butanal (CID 137474263) is (2S)-2-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)butanal.
What is the SMILES notation for (2S)-2-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)butanal?
The canonical SMILES for (2S)-2-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)butanal is C[C@H](C=O)CCN1CCOC1=O.
What is the InChIKey of (2S)-2-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)butanal?
The InChIKey is SXMDGHKWWFMRCE-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13NO3/c1-7(6-10)2-3-9-4-5-12-8(9)11/h6-7H,2-5H2,1H3/t7-/m0/s1.
What are the key properties of (2S)-2-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)butanal?
(2S)-2-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)butanal has a molecular weight of 171.20 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)butanal is sourced from PubChem (CID 137474263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).