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

C14H25ClF2N2O6 — CID 161057559

IUPACethyl 4-(1-aminoethylideneamino)-2,3-difluoro-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrochloride
SMILESCCOC(=O)C1(F)OC([C@H](O)[C@H](O)CO)C(C)C(/N=C(\C)N)C1F.Cl
InChIInChI=1S/C14H24F2N2O6.ClH/c1-4-23-13(22)14(16)12(15)9(18-7(3)17)6(2)11(24-14)10(21)8(20)5-19;/h6,8-12,19-21H,4-5H2,1-3H3,(H2,17,18);1H/t6?,8-,9?,10-,11?,12?,14?;/m1./s1
InChIKeyFDQKFSIWSCTSLG-QCXYVNPTSA-N
MW390.81 g/mol
LogP-0.53
Rot. Bonds6

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

ethyl 4-(1-aminoethylideneamino)-2,3-difluoro-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrochloride (PubChem CID 161057559) has the molecular formula C14H25ClF2N2O6 and a molecular weight of 390.81 g/mol. Its IUPAC name is ethyl 4-(1-aminoethylideneamino)-2,3-difluoro-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-(1-aminoethylideneamino)-2,3-difluoro-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrochloride
PubChem CID161057559
Molecular FormulaC14H25ClF2N2O6
Molecular Weight390.81 g/mol
Exact Mass390.14
IUPAC Nameethyl 4-(1-aminoethylideneamino)-2,3-difluoro-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrochloride
SMILESCCOC(=O)C1(F)OC([C@H](O)[C@H](O)CO)C(C)C(/N=C(\C)N)C1F.Cl
InChIInChI=1S/C14H24F2N2O6.ClH/c1-4-23-13(22)14(16)12(15)9(18-7(3)17)6(2)11(24-14)10(21)8(20)5-19;/h6,8-12,19-21H,4-5H2,1-3H3,(H2,17,18);1H/t6?,8-,9?,10-,11?,12?,14?;/m1./s1
InChIKeyFDQKFSIWSCTSLG-QCXYVNPTSA-N
XLogP-0.53
TPSA134.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.81
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-4-(1-aminoethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 118928137
5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 75576308
methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 118736817
[(2S,3R,4R,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]-ethoxyphosphinic acid
CID 166677176
3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 158911537
5,5,5-trifluoropentyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 118736922
6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylic acid;hydrochloride
CID 161422535
(2R,3S,5R)-5-acetamido-4-azido-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90360377
ethyl 5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 75986680
5-amino-4-(1-aminoethenylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90360413
sodium;(2R,4S,5R)-4-azido-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;methanolate;methyl (2R,4S,5R)-4-azido-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylate
CID 158129390
3-fluoro-4-hydroxy-5-methyl-2-methylsulfonyloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 91253229

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-aminoethylideneamino)-2,3-difluoro-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-(1-aminoethylideneamino)-2,3-difluoro-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrochloride (CID 161057559) is ethyl 4-(1-aminoethylideneamino)-2,3-difluoro-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-(1-aminoethylideneamino)-2,3-difluoro-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-(1-aminoethylideneamino)-2,3-difluoro-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrochloride is CCOC(=O)C1(F)OC([C@H](O)[C@H](O)CO)C(C)C(/N=C(\C)N)C1F.Cl.
What is the InChIKey of ethyl 4-(1-aminoethylideneamino)-2,3-difluoro-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrochloride?
The InChIKey is FDQKFSIWSCTSLG-QCXYVNPTSA-N. The full InChI is InChI=1S/C14H24F2N2O6.ClH/c1-4-23-13(22)14(16)12(15)9(18-7(3)17)6(2)11(24-14)10(21)8(20)5-19;/h6,8-12,19-21H,4-5H2,1-3H3,(H2,17,18);1H/t6?,8-,9?,10-,11?,12?,14?;/m1./s1.
What are the key properties of ethyl 4-(1-aminoethylideneamino)-2,3-difluoro-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrochloride?
ethyl 4-(1-aminoethylideneamino)-2,3-difluoro-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrochloride has a molecular weight of 390.81 g/mol, XLogP of -0.53, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-aminoethylideneamino)-2,3-difluoro-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate;hydrochloride is sourced from PubChem (CID 161057559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).