methyl 4-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate

C15H18F2N2O9 — CID 118303375

IUPACmethyl 4-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESC#CCNC(=O)O[C@@H](C1OC(F)(C(=O)OC)C(F)C2OC(=O)NC21)[C@H](O)CO
InChIInChI=1S/C15H18F2N2O9/c1-3-4-18-13(23)26-8(6(21)5-20)9-7-10(27-14(24)19-7)11(16)15(17,28-9)12(22)25-2/h1,6-11,20-21H,4-5H2,2H3,(H,18,23)(H,19,24)/t6-,7?,8-,9?,10?,11?,15?/m1/s1
InChIKeyDZCYQBQAVONFMA-JRUHYJQASA-N
MW408.31 g/mol
LogP-1.88
Rot. Bonds6

About methyl 4-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate

methyl 4-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate (PubChem CID 118303375) has the molecular formula C15H18F2N2O9 and a molecular weight of 408.31 g/mol. Its IUPAC name is methyl 4-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
PubChem CID118303375
Molecular FormulaC15H18F2N2O9
Molecular Weight408.31 g/mol
Exact Mass408.10
IUPAC Namemethyl 4-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESC#CCNC(=O)O[C@@H](C1OC(F)(C(=O)OC)C(F)C2OC(=O)NC21)[C@H](O)CO
InChIInChI=1S/C15H18F2N2O9/c1-3-4-18-13(23)26-8(6(21)5-20)9-7-10(27-14(24)19-7)11(16)15(17,28-9)12(22)25-2/h1,6-11,20-21H,4-5H2,2H3,(H,18,23)(H,19,24)/t6-,7?,8-,9?,10?,11?,15?/m1/s1
InChIKeyDZCYQBQAVONFMA-JRUHYJQASA-N
XLogP-1.88
TPSA152.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 5-1.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 4-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate?
The IUPAC name of methyl 4-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate (CID 118303375) is methyl 4-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate.
What is the SMILES notation for methyl 4-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate?
The canonical SMILES for methyl 4-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate is C#CCNC(=O)O[C@@H](C1OC(F)(C(=O)OC)C(F)C2OC(=O)NC21)[C@H](O)CO.
What is the InChIKey of methyl 4-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate?
The InChIKey is DZCYQBQAVONFMA-JRUHYJQASA-N. The full InChI is InChI=1S/C15H18F2N2O9/c1-3-4-18-13(23)26-8(6(21)5-20)9-7-10(27-14(24)19-7)11(16)15(17,28-9)12(22)25-2/h1,6-11,20-21H,4-5H2,2H3,(H,18,23)(H,19,24)/t6-,7?,8-,9?,10?,11?,15?/m1/s1.
What are the key properties of methyl 4-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate?
methyl 4-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate has a molecular weight of 408.31 g/mol, XLogP of -1.88, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 118303375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).