acetonitrile;(2R,3S)-2-methoxycarbonyl-5-oxooxolane-3-carboxylic acid;methyl (2R,3S)-3-(morpholine-4-carbonyl)-5-oxooxolane-2-carboxylate

C20H26N2O12 — CID 158900795

IUPACacetonitrile;(2R,3S)-2-methoxycarbonyl-5-oxooxolane-3-carboxylic acid;methyl (2R,3S)-3-(morpholine-4-carbonyl)-5-oxooxolane-2-carboxylate
SMILESCC#N.COC(=O)[C@@H]1OC(=O)C[C@@H]1C(=O)N1CCOCC1.COC(=O)[C@@H]1OC(=O)C[C@@H]1C(=O)O
InChIInChI=1S/C11H15NO6.C7H8O6.C2H3N/c1-16-11(15)9-7(6-8(13)18-9)10(14)12-2-4-17-5-3-12;1-12-7(11)5-3(6(9)10)2-4(8)13-5;1-2-3/h7,9H,2-6H2,1H3;3,5H,2H2,1H3,(H,9,10);1H3/t7-,9+;3-,5+;/m00./s1
InChIKeyJFKLSCGDNMZVAL-GTLSRQDFSA-N
MW486.43 g/mol
LogP-1.34
Rot. Bonds4

About acetonitrile;(2R,3S)-2-methoxycarbonyl-5-oxooxolane-3-carboxylic acid;methyl (2R,3S)-3-(morpholine-4-carbonyl)-5-oxooxolane-2-carboxylate

acetonitrile;(2R,3S)-2-methoxycarbonyl-5-oxooxolane-3-carboxylic acid;methyl (2R,3S)-3-(morpholine-4-carbonyl)-5-oxooxolane-2-carboxylate (PubChem CID 158900795) has the molecular formula C20H26N2O12 and a molecular weight of 486.43 g/mol. Its IUPAC name is acetonitrile;(2R,3S)-2-methoxycarbonyl-5-oxooxolane-3-carboxylic acid;methyl (2R,3S)-3-(morpholine-4-carbonyl)-5-oxooxolane-2-carboxylate.

Molecular Properties

Compound Nameacetonitrile;(2R,3S)-2-methoxycarbonyl-5-oxooxolane-3-carboxylic acid;methyl (2R,3S)-3-(morpholine-4-carbonyl)-5-oxooxolane-2-carboxylate
PubChem CID158900795
Molecular FormulaC20H26N2O12
Molecular Weight486.43 g/mol
Exact Mass486.15
IUPAC Nameacetonitrile;(2R,3S)-2-methoxycarbonyl-5-oxooxolane-3-carboxylic acid;methyl (2R,3S)-3-(morpholine-4-carbonyl)-5-oxooxolane-2-carboxylate
SMILESCC#N.COC(=O)[C@@H]1OC(=O)C[C@@H]1C(=O)N1CCOCC1.COC(=O)[C@@H]1OC(=O)C[C@@H]1C(=O)O
InChIInChI=1S/C11H15NO6.C7H8O6.C2H3N/c1-16-11(15)9-7(6-8(13)18-9)10(14)12-2-4-17-5-3-12;1-12-7(11)5-3(6(9)10)2-4(8)13-5;1-2-3/h7,9H,2-6H2,1H3;3,5H,2H2,1H3,(H,9,10);1H3/t7-,9+;3-,5+;/m00./s1
InChIKeyJFKLSCGDNMZVAL-GTLSRQDFSA-N
XLogP-1.34
TPSA195.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.43
LogP ≤ 5-1.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;(2R,3S)-2-methoxycarbonyl-5-oxooxolane-3-carboxylic acid;methyl (2R,3S)-3-(morpholine-4-carbonyl)-5-oxooxolane-2-carboxylate?
The IUPAC name of acetonitrile;(2R,3S)-2-methoxycarbonyl-5-oxooxolane-3-carboxylic acid;methyl (2R,3S)-3-(morpholine-4-carbonyl)-5-oxooxolane-2-carboxylate (CID 158900795) is acetonitrile;(2R,3S)-2-methoxycarbonyl-5-oxooxolane-3-carboxylic acid;methyl (2R,3S)-3-(morpholine-4-carbonyl)-5-oxooxolane-2-carboxylate.
What is the SMILES notation for acetonitrile;(2R,3S)-2-methoxycarbonyl-5-oxooxolane-3-carboxylic acid;methyl (2R,3S)-3-(morpholine-4-carbonyl)-5-oxooxolane-2-carboxylate?
The canonical SMILES for acetonitrile;(2R,3S)-2-methoxycarbonyl-5-oxooxolane-3-carboxylic acid;methyl (2R,3S)-3-(morpholine-4-carbonyl)-5-oxooxolane-2-carboxylate is CC#N.COC(=O)[C@@H]1OC(=O)C[C@@H]1C(=O)N1CCOCC1.COC(=O)[C@@H]1OC(=O)C[C@@H]1C(=O)O.
What is the InChIKey of acetonitrile;(2R,3S)-2-methoxycarbonyl-5-oxooxolane-3-carboxylic acid;methyl (2R,3S)-3-(morpholine-4-carbonyl)-5-oxooxolane-2-carboxylate?
The InChIKey is JFKLSCGDNMZVAL-GTLSRQDFSA-N. The full InChI is InChI=1S/C11H15NO6.C7H8O6.C2H3N/c1-16-11(15)9-7(6-8(13)18-9)10(14)12-2-4-17-5-3-12;1-12-7(11)5-3(6(9)10)2-4(8)13-5;1-2-3/h7,9H,2-6H2,1H3;3,5H,2H2,1H3,(H,9,10);1H3/t7-,9+;3-,5+;/m00./s1.
What are the key properties of acetonitrile;(2R,3S)-2-methoxycarbonyl-5-oxooxolane-3-carboxylic acid;methyl (2R,3S)-3-(morpholine-4-carbonyl)-5-oxooxolane-2-carboxylate?
acetonitrile;(2R,3S)-2-methoxycarbonyl-5-oxooxolane-3-carboxylic acid;methyl (2R,3S)-3-(morpholine-4-carbonyl)-5-oxooxolane-2-carboxylate has a molecular weight of 486.43 g/mol, XLogP of -1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;(2R,3S)-2-methoxycarbonyl-5-oxooxolane-3-carboxylic acid;methyl (2R,3S)-3-(morpholine-4-carbonyl)-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 158900795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).