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

C12H17NO6 — CID 139117396

IUPAC(3S,4R,5S)-4-ethyl-5-(morpholine-4-carbonyl)-2-oxooxolane-3-carboxylic acid
SMILESCC[C@@H]1[C@@H](C(=O)O)C(=O)O[C@@H]1C(=O)N1CCOCC1
InChIInChI=1S/C12H17NO6/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)/t7-,8+,9+/m1/s1
InChIKeyYKZDWUUSTSVSAJ-VGMNWLOBSA-N
MW271.27 g/mol
LogP-0.50
Rot. Bonds3

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

(3S,4R,5S)-4-ethyl-5-(morpholine-4-carbonyl)-2-oxooxolane-3-carboxylic acid (PubChem CID 139117396) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is (3S,4R,5S)-4-ethyl-5-(morpholine-4-carbonyl)-2-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,5S)-4-ethyl-5-(morpholine-4-carbonyl)-2-oxooxolane-3-carboxylic acid
PubChem CID139117396
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name(3S,4R,5S)-4-ethyl-5-(morpholine-4-carbonyl)-2-oxooxolane-3-carboxylic acid
SMILESCC[C@@H]1[C@@H](C(=O)O)C(=O)O[C@@H]1C(=O)N1CCOCC1
InChIInChI=1S/C12H17NO6/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)/t7-,8+,9+/m1/s1
InChIKeyYKZDWUUSTSVSAJ-VGMNWLOBSA-N
XLogP-0.50
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-0.50
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?
The IUPAC name of (3S,4R,5S)-4-ethyl-5-(morpholine-4-carbonyl)-2-oxooxolane-3-carboxylic acid (CID 139117396) is (3S,4R,5S)-4-ethyl-5-(morpholine-4-carbonyl)-2-oxooxolane-3-carboxylic acid.
What is the SMILES notation for (3S,4R,5S)-4-ethyl-5-(morpholine-4-carbonyl)-2-oxooxolane-3-carboxylic acid?
The canonical SMILES for (3S,4R,5S)-4-ethyl-5-(morpholine-4-carbonyl)-2-oxooxolane-3-carboxylic acid is CC[C@@H]1[C@@H](C(=O)O)C(=O)O[C@@H]1C(=O)N1CCOCC1.
What is the InChIKey of (3S,4R,5S)-4-ethyl-5-(morpholine-4-carbonyl)-2-oxooxolane-3-carboxylic acid?
The InChIKey is YKZDWUUSTSVSAJ-VGMNWLOBSA-N. The full InChI is InChI=1S/C12H17NO6/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)/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?
(3S,4R,5S)-4-ethyl-5-(morpholine-4-carbonyl)-2-oxooxolane-3-carboxylic acid has a molecular weight of 271.27 g/mol, XLogP of -0.50, 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 is sourced from PubChem (CID 139117396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).