methyl 5-amino-6-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylate

C14H20F2N2O8 — CID 118303373

IUPACmethyl 5-amino-6-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylate
SMILESC#CCNC(=O)O[C@@H](C1OC(F)(C(=O)OC)C(F)C(O)C1N)[C@H](O)CO
InChIInChI=1S/C14H20F2N2O8/c1-3-4-18-13(23)25-9(6(20)5-19)10-7(17)8(21)11(15)14(16,26-10)12(22)24-2/h1,6-11,19-21H,4-5,17H2,2H3,(H,18,23)/t6-,7?,8?,9-,10?,11?,14?/m1/s1
InChIKeyZTKMSCQFGDDVOL-HHXSSIEHSA-N
MW382.32 g/mol
LogP-2.67
Rot. Bonds6

About methyl 5-amino-6-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylate

methyl 5-amino-6-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylate (PubChem CID 118303373) has the molecular formula C14H20F2N2O8 and a molecular weight of 382.32 g/mol. Its IUPAC name is methyl 5-amino-6-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-6-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylate
PubChem CID118303373
Molecular FormulaC14H20F2N2O8
Molecular Weight382.32 g/mol
Exact Mass382.12
IUPAC Namemethyl 5-amino-6-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylate
SMILESC#CCNC(=O)O[C@@H](C1OC(F)(C(=O)OC)C(F)C(O)C1N)[C@H](O)CO
InChIInChI=1S/C14H20F2N2O8/c1-3-4-18-13(23)25-9(6(20)5-19)10-7(17)8(21)11(15)14(16,26-10)12(22)24-2/h1,6-11,19-21H,4-5,17H2,2H3,(H,18,23)/t6-,7?,8?,9-,10?,11?,14?/m1/s1
InChIKeyZTKMSCQFGDDVOL-HHXSSIEHSA-N
XLogP-2.67
TPSA160.57 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 5-2.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-6-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylate?
The IUPAC name of methyl 5-amino-6-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylate (CID 118303373) is methyl 5-amino-6-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylate.
What is the SMILES notation for methyl 5-amino-6-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylate?
The canonical SMILES for methyl 5-amino-6-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylate is C#CCNC(=O)O[C@@H](C1OC(F)(C(=O)OC)C(F)C(O)C1N)[C@H](O)CO.
What is the InChIKey of methyl 5-amino-6-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylate?
The InChIKey is ZTKMSCQFGDDVOL-HHXSSIEHSA-N. The full InChI is InChI=1S/C14H20F2N2O8/c1-3-4-18-13(23)25-9(6(20)5-19)10-7(17)8(21)11(15)14(16,26-10)12(22)24-2/h1,6-11,19-21H,4-5,17H2,2H3,(H,18,23)/t6-,7?,8?,9-,10?,11?,14?/m1/s1.
What are the key properties of methyl 5-amino-6-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylate?
methyl 5-amino-6-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylate has a molecular weight of 382.32 g/mol, XLogP of -2.67, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-6-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-2,3-difluoro-4-hydroxyoxane-2-carboxylate is sourced from PubChem (CID 118303373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).