(3S,4R,5S)-4-ethyl-5-(morpholine-4-carbonyl)-2-oxooxolane-3-carboxylic acid;hydrate

C12H19NO7 — CID 139117395

IUPAC(3S,4R,5S)-4-ethyl-5-(morpholine-4-carbonyl)-2-oxooxolane-3-carboxylic acid;hydrate
SMILESCC[C@@H]1[C@@H](C(=O)O)C(=O)O[C@@H]1C(=O)N1CCOCC1.O
InChIInChI=1S/C12H17NO6.H2O/c1-2-7-8(11(15)16)12(17)19-9(7)10(14)13-3-5-18-6-4-13;/h7-9H,2-6H2,1H3,(H,15,16);1H2/t7-,8+,9+;/m1./s1
InChIKeyPHTDHIBAPMGUEB-KEMIKLHMSA-N
MW289.28 g/mol
LogP-1.33
Rot. Bonds3

About (3S,4R,5S)-4-ethyl-5-(morpholine-4-carbonyl)-2-oxooxolane-3-carboxylic acid;hydrate

(3S,4R,5S)-4-ethyl-5-(morpholine-4-carbonyl)-2-oxooxolane-3-carboxylic acid;hydrate (PubChem CID 139117395) has the molecular formula C12H19NO7 and a molecular weight of 289.28 g/mol. Its IUPAC name is (3S,4R,5S)-4-ethyl-5-(morpholine-4-carbonyl)-2-oxooxolane-3-carboxylic acid;hydrate.

Molecular Properties

Compound Name(3S,4R,5S)-4-ethyl-5-(morpholine-4-carbonyl)-2-oxooxolane-3-carboxylic acid;hydrate
PubChem CID139117395
Molecular FormulaC12H19NO7
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Name(3S,4R,5S)-4-ethyl-5-(morpholine-4-carbonyl)-2-oxooxolane-3-carboxylic acid;hydrate
SMILESCC[C@@H]1[C@@H](C(=O)O)C(=O)O[C@@H]1C(=O)N1CCOCC1.O
InChIInChI=1S/C12H17NO6.H2O/c1-2-7-8(11(15)16)12(17)19-9(7)10(14)13-3-5-18-6-4-13;/h7-9H,2-6H2,1H3,(H,15,16);1H2/t7-,8+,9+;/m1./s1
InChIKeyPHTDHIBAPMGUEB-KEMIKLHMSA-N
XLogP-1.33
TPSA124.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 5-1.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-4-ethyl-5-(morpholine-4-carbonyl)-2-oxooxolane-3-carboxylic acid;hydrate?
The IUPAC name of (3S,4R,5S)-4-ethyl-5-(morpholine-4-carbonyl)-2-oxooxolane-3-carboxylic acid;hydrate (CID 139117395) is (3S,4R,5S)-4-ethyl-5-(morpholine-4-carbonyl)-2-oxooxolane-3-carboxylic acid;hydrate.
What is the SMILES notation for (3S,4R,5S)-4-ethyl-5-(morpholine-4-carbonyl)-2-oxooxolane-3-carboxylic acid;hydrate?
The canonical SMILES for (3S,4R,5S)-4-ethyl-5-(morpholine-4-carbonyl)-2-oxooxolane-3-carboxylic acid;hydrate is CC[C@@H]1[C@@H](C(=O)O)C(=O)O[C@@H]1C(=O)N1CCOCC1.O.
What is the InChIKey of (3S,4R,5S)-4-ethyl-5-(morpholine-4-carbonyl)-2-oxooxolane-3-carboxylic acid;hydrate?
The InChIKey is PHTDHIBAPMGUEB-KEMIKLHMSA-N. The full InChI is InChI=1S/C12H17NO6.H2O/c1-2-7-8(11(15)16)12(17)19-9(7)10(14)13-3-5-18-6-4-13;/h7-9H,2-6H2,1H3,(H,15,16);1H2/t7-,8+,9+;/m1./s1.
What are the key properties of (3S,4R,5S)-4-ethyl-5-(morpholine-4-carbonyl)-2-oxooxolane-3-carboxylic acid;hydrate?
(3S,4R,5S)-4-ethyl-5-(morpholine-4-carbonyl)-2-oxooxolane-3-carboxylic acid;hydrate has a molecular weight of 289.28 g/mol, XLogP of -1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-4-ethyl-5-(morpholine-4-carbonyl)-2-oxooxolane-3-carboxylic acid;hydrate is sourced from PubChem (CID 139117395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).