(Z)-3-[(4S,5R)-4-(hydroxymethyl)-2-oxo-1,3-oxazolidin-5-yl]prop-2-enal

C7H9NO4 — CID 134837745

IUPAC(Z)-3-[(4S,5R)-4-(hydroxymethyl)-2-oxo-1,3-oxazolidin-5-yl]prop-2-enal
SMILESO=C/C=C\[C@H]1OC(=O)N[C@H]1CO
InChIInChI=1S/C7H9NO4/c9-3-1-2-6-5(4-10)8-7(11)12-6/h1-3,5-6,10H,4H2,(H,8,11)/b2-1-/t5-,6+/m0/s1
InChIKeyTXRNVJLYFSOZOI-COEFBKBTSA-N
MW171.15 g/mol
LogP-0.79
Rot. Bonds3

About (Z)-3-[(4S,5R)-4-(hydroxymethyl)-2-oxo-1,3-oxazolidin-5-yl]prop-2-enal

(Z)-3-[(4S,5R)-4-(hydroxymethyl)-2-oxo-1,3-oxazolidin-5-yl]prop-2-enal (PubChem CID 134837745) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is (Z)-3-[(4S,5R)-4-(hydroxymethyl)-2-oxo-1,3-oxazolidin-5-yl]prop-2-enal.

Molecular Properties

Compound Name(Z)-3-[(4S,5R)-4-(hydroxymethyl)-2-oxo-1,3-oxazolidin-5-yl]prop-2-enal
PubChem CID134837745
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name(Z)-3-[(4S,5R)-4-(hydroxymethyl)-2-oxo-1,3-oxazolidin-5-yl]prop-2-enal
SMILESO=C/C=C\[C@H]1OC(=O)N[C@H]1CO
InChIInChI=1S/C7H9NO4/c9-3-1-2-6-5(4-10)8-7(11)12-6/h1-3,5-6,10H,4H2,(H,8,11)/b2-1-/t5-,6+/m0/s1
InChIKeyTXRNVJLYFSOZOI-COEFBKBTSA-N
XLogP-0.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4S,5R)-4-(hydroxymethyl)-2-oxo-1,3-oxazolidin-5-yl]prop-2-enal?
The IUPAC name of (Z)-3-[(4S,5R)-4-(hydroxymethyl)-2-oxo-1,3-oxazolidin-5-yl]prop-2-enal (CID 134837745) is (Z)-3-[(4S,5R)-4-(hydroxymethyl)-2-oxo-1,3-oxazolidin-5-yl]prop-2-enal.
What is the SMILES notation for (Z)-3-[(4S,5R)-4-(hydroxymethyl)-2-oxo-1,3-oxazolidin-5-yl]prop-2-enal?
The canonical SMILES for (Z)-3-[(4S,5R)-4-(hydroxymethyl)-2-oxo-1,3-oxazolidin-5-yl]prop-2-enal is O=C/C=C\[C@H]1OC(=O)N[C@H]1CO.
What is the InChIKey of (Z)-3-[(4S,5R)-4-(hydroxymethyl)-2-oxo-1,3-oxazolidin-5-yl]prop-2-enal?
The InChIKey is TXRNVJLYFSOZOI-COEFBKBTSA-N. The full InChI is InChI=1S/C7H9NO4/c9-3-1-2-6-5(4-10)8-7(11)12-6/h1-3,5-6,10H,4H2,(H,8,11)/b2-1-/t5-,6+/m0/s1.
What are the key properties of (Z)-3-[(4S,5R)-4-(hydroxymethyl)-2-oxo-1,3-oxazolidin-5-yl]prop-2-enal?
(Z)-3-[(4S,5R)-4-(hydroxymethyl)-2-oxo-1,3-oxazolidin-5-yl]prop-2-enal has a molecular weight of 171.15 g/mol, XLogP of -0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(4S,5R)-4-(hydroxymethyl)-2-oxo-1,3-oxazolidin-5-yl]prop-2-enal is sourced from PubChem (CID 134837745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).