(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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Related Compounds

[(4R,5R)-2,2-dimethyl-5-(morpholine-4-carbonyl)-1,3-dioxolan-4-yl]-morpholin-4-ylmethanone
CID 24881834
methyl (1R,2S,3R)-2-ethyl-3-(morpholine-4-carbonyl)cyclopropane-1-carboxylate
CID 70078315
propyl (2R,3S)-3-(morpholine-4-carbonyl)-5-oxooxolane-2-carboxylate
CID 46831566
2,2-dimethyl-3-(1,4-oxazepane-4-carbonyl)cyclopropane-1-carboxylic acid
CID 64834867
morpholin-4-yl-[(2R,3S)-3-propan-2-yloxiran-2-yl]methanone
CID 134927855
(1-ethylpiperidin-2-yl)-morpholin-4-ylmethanone
CID 142202703
[(2S)-1,3-dimethylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 142300145
[(1R,2S,3R)-2-(hydroxymethyl)-3-methylcyclopropyl]-morpholin-4-ylmethanone
CID 101259719
4-ethyl-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid
CID 63126334
(4-ethylpiperazin-1-yl)-[2-(morpholine-4-carbonyl)cyclopropyl]methanone
CID 109133273
1-[4-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 110604424
acetonitrile;(2R,3S)-2-methoxycarbonyl-5-oxooxolane-3-carboxylic acid;methyl (2R,3S)-3-(morpholine-4-carbonyl)-5-oxooxolane-2-carboxylate
CID 158900795

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).