methyl (2R)-5-acetamido-4-(ethylamino)-2,3-difluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C20H30F2N2O10 — CID 134299910

IUPACmethyl (2R)-5-acetamido-4-(ethylamino)-2,3-difluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCCNC1C(NC(C)=O)C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O[C@@](F)(C(=O)OC)C1F
InChIInChI=1S/C20H30F2N2O10/c1-7-23-15-14(24-9(2)25)17(34-20(22,18(15)21)19(29)30-6)16(33-12(5)28)13(32-11(4)27)8-31-10(3)26/h13-18,23H,7-8H2,1-6H3,(H,24,25)/t13-,14?,15?,16-,17?,18?,20-/m1/s1
InChIKeyFAVXZTSYFHUWPQ-GMLCPXAMSA-N
MW496.46 g/mol
LogP-0.53
Rot. Bonds10

About methyl (2R)-5-acetamido-4-(ethylamino)-2,3-difluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2R)-5-acetamido-4-(ethylamino)-2,3-difluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 134299910) has the molecular formula C20H30F2N2O10 and a molecular weight of 496.46 g/mol. Its IUPAC name is methyl (2R)-5-acetamido-4-(ethylamino)-2,3-difluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-5-acetamido-4-(ethylamino)-2,3-difluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID134299910
Molecular FormulaC20H30F2N2O10
Molecular Weight496.46 g/mol
Exact Mass496.19
IUPAC Namemethyl (2R)-5-acetamido-4-(ethylamino)-2,3-difluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCCNC1C(NC(C)=O)C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O[C@@](F)(C(=O)OC)C1F
InChIInChI=1S/C20H30F2N2O10/c1-7-23-15-14(24-9(2)25)17(34-20(22,18(15)21)19(29)30-6)16(33-12(5)28)13(32-11(4)27)8-31-10(3)26/h13-18,23H,7-8H2,1-6H3,(H,24,25)/t13-,14?,15?,16-,17?,18?,20-/m1/s1
InChIKeyFAVXZTSYFHUWPQ-GMLCPXAMSA-N
XLogP-0.53
TPSA155.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.46
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 methyl (2R)-5-acetamido-4-(ethylamino)-2,3-difluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2R)-5-acetamido-4-(ethylamino)-2,3-difluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 134299910) is methyl (2R)-5-acetamido-4-(ethylamino)-2,3-difluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R)-5-acetamido-4-(ethylamino)-2,3-difluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2R)-5-acetamido-4-(ethylamino)-2,3-difluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is CCNC1C(NC(C)=O)C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O[C@@](F)(C(=O)OC)C1F.
What is the InChIKey of methyl (2R)-5-acetamido-4-(ethylamino)-2,3-difluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is FAVXZTSYFHUWPQ-GMLCPXAMSA-N. The full InChI is InChI=1S/C20H30F2N2O10/c1-7-23-15-14(24-9(2)25)17(34-20(22,18(15)21)19(29)30-6)16(33-12(5)28)13(32-11(4)27)8-31-10(3)26/h13-18,23H,7-8H2,1-6H3,(H,24,25)/t13-,14?,15?,16-,17?,18?,20-/m1/s1.
What are the key properties of methyl (2R)-5-acetamido-4-(ethylamino)-2,3-difluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2R)-5-acetamido-4-(ethylamino)-2,3-difluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 496.46 g/mol, XLogP of -0.53, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-5-acetamido-4-(ethylamino)-2,3-difluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 134299910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).