ethyl 5-amino-4-(1-aminoethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

C13H23F2N3O6 — CID 118928137

IUPACethyl 5-amino-4-(1-aminoethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCCOC(=O)C1(F)OC([C@H](O)[C@H](O)CO)C(N)C(/N=C(\C)N)C1F
InChIInChI=1S/C13H23F2N3O6/c1-3-23-12(22)13(15)11(14)8(18-5(2)16)7(17)10(24-13)9(21)6(20)4-19/h6-11,19-21H,3-4,17H2,1-2H3,(H2,16,18)/t6-,7?,8?,9-,10?,11?,13?/m1/s1
InChIKeyRLRAPMZAOSWRGC-LAIYSIDWSA-N
MW355.34 g/mol
LogP-2.26
Rot. Bonds6

About ethyl 5-amino-4-(1-aminoethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

ethyl 5-amino-4-(1-aminoethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 118928137) has the molecular formula C13H23F2N3O6 and a molecular weight of 355.34 g/mol. Its IUPAC name is ethyl 5-amino-4-(1-aminoethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-(1-aminoethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
PubChem CID118928137
Molecular FormulaC13H23F2N3O6
Molecular Weight355.34 g/mol
Exact Mass355.16
IUPAC Nameethyl 5-amino-4-(1-aminoethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCCOC(=O)C1(F)OC([C@H](O)[C@H](O)CO)C(N)C(/N=C(\C)N)C1F
InChIInChI=1S/C13H23F2N3O6/c1-3-23-12(22)13(15)11(14)8(18-5(2)16)7(17)10(24-13)9(21)6(20)4-19/h6-11,19-21H,3-4,17H2,1-2H3,(H2,16,18)/t6-,7?,8?,9-,10?,11?,13?/m1/s1
InChIKeyRLRAPMZAOSWRGC-LAIYSIDWSA-N
XLogP-2.26
TPSA160.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 5-2.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-(1-aminoethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-(1-aminoethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 118928137) is ethyl 5-amino-4-(1-aminoethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-(1-aminoethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-(1-aminoethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is CCOC(=O)C1(F)OC([C@H](O)[C@H](O)CO)C(N)C(/N=C(\C)N)C1F.
What is the InChIKey of ethyl 5-amino-4-(1-aminoethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The InChIKey is RLRAPMZAOSWRGC-LAIYSIDWSA-N. The full InChI is InChI=1S/C13H23F2N3O6/c1-3-23-12(22)13(15)11(14)8(18-5(2)16)7(17)10(24-13)9(21)6(20)4-19/h6-11,19-21H,3-4,17H2,1-2H3,(H2,16,18)/t6-,7?,8?,9-,10?,11?,13?/m1/s1.
What are the key properties of ethyl 5-amino-4-(1-aminoethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
ethyl 5-amino-4-(1-aminoethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 355.34 g/mol, XLogP of -2.26, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-(1-aminoethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 118928137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).