methyl 3-[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate

C20H24FNO6 — CID 158683897

IUPACmethyl 3-[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate
SMILESCOC(=O)CC[C@@H]1OC(=O)N2c3cc(F)c(C4CC[C@@H](O)[C@@H](O)C4)cc3C[C@@H]12
InChIInChI=1S/C20H24FNO6/c1-27-19(25)5-4-18-15-7-11-6-12(10-2-3-16(23)17(24)8-10)13(21)9-14(11)22(15)20(26)28-18/h6,9-10,15-18,23-24H,2-5,7-8H2,1H3/t10?,15-,16+,17-,18-/m0/s1
InChIKeyOVOWDXNRKTUVKD-FSLGZRCKSA-N
MW393.41 g/mol
LogP2.02
Rot. Bonds4

About methyl 3-[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate

methyl 3-[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate (PubChem CID 158683897) has the molecular formula C20H24FNO6 and a molecular weight of 393.41 g/mol. Its IUPAC name is methyl 3-[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate
PubChem CID158683897
Molecular FormulaC20H24FNO6
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Namemethyl 3-[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate
SMILESCOC(=O)CC[C@@H]1OC(=O)N2c3cc(F)c(C4CC[C@@H](O)[C@@H](O)C4)cc3C[C@@H]12
InChIInChI=1S/C20H24FNO6/c1-27-19(25)5-4-18-15-7-11-6-12(10-2-3-16(23)17(24)8-10)13(21)9-14(11)22(15)20(26)28-18/h6,9-10,15-18,23-24H,2-5,7-8H2,1H3/t10?,15-,16+,17-,18-/m0/s1
InChIKeyOVOWDXNRKTUVKD-FSLGZRCKSA-N
XLogP2.02
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate?
The IUPAC name of methyl 3-[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate (CID 158683897) is methyl 3-[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate?
The canonical SMILES for methyl 3-[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate is COC(=O)CC[C@@H]1OC(=O)N2c3cc(F)c(C4CC[C@@H](O)[C@@H](O)C4)cc3C[C@@H]12.
What is the InChIKey of methyl 3-[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate?
The InChIKey is OVOWDXNRKTUVKD-FSLGZRCKSA-N. The full InChI is InChI=1S/C20H24FNO6/c1-27-19(25)5-4-18-15-7-11-6-12(10-2-3-16(23)17(24)8-10)13(21)9-14(11)22(15)20(26)28-18/h6,9-10,15-18,23-24H,2-5,7-8H2,1H3/t10?,15-,16+,17-,18-/m0/s1.
What are the key properties of methyl 3-[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate?
methyl 3-[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate has a molecular weight of 393.41 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate is sourced from PubChem (CID 158683897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).