methyl 5-[3-[(2S,3R,5R)-5-fluoro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate

C20H29FO5S — CID 143884188

IUPACmethyl 5-[3-[(2S,3R,5R)-5-fluoro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCCC2[C@H](F)C[C@@H](OC3CCCCO3)[C@@H]2CO)s1
InChIInChI=1S/C20H29FO5S/c1-24-20(23)18-9-8-13(27-18)5-4-6-14-15(12-22)17(11-16(14)21)26-19-7-2-3-10-25-19/h8-9,14-17,19,22H,2-7,10-12H2,1H3/t14?,15-,16-,17-,19?/m1/s1
InChIKeyKPCWAAVTTNLLKP-RVKOJVRFSA-N
MW400.51 g/mol
LogP3.74
Rot. Bonds8

About methyl 5-[3-[(2S,3R,5R)-5-fluoro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(2S,3R,5R)-5-fluoro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 143884188) has the molecular formula C20H29FO5S and a molecular weight of 400.51 g/mol. Its IUPAC name is methyl 5-[3-[(2S,3R,5R)-5-fluoro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(2S,3R,5R)-5-fluoro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID143884188
Molecular FormulaC20H29FO5S
Molecular Weight400.51 g/mol
Exact Mass400.17
IUPAC Namemethyl 5-[3-[(2S,3R,5R)-5-fluoro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCCC2[C@H](F)C[C@@H](OC3CCCCO3)[C@@H]2CO)s1
InChIInChI=1S/C20H29FO5S/c1-24-20(23)18-9-8-13(27-18)5-4-6-14-15(12-22)17(11-16(14)21)26-19-7-2-3-10-25-19/h8-9,14-17,19,22H,2-7,10-12H2,1H3/t14?,15-,16-,17-,19?/m1/s1
InChIKeyKPCWAAVTTNLLKP-RVKOJVRFSA-N
XLogP3.74
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(2S,3R,5R)-5-fluoro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(2S,3R,5R)-5-fluoro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate (CID 143884188) is methyl 5-[3-[(2S,3R,5R)-5-fluoro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(2S,3R,5R)-5-fluoro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(2S,3R,5R)-5-fluoro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCCC2[C@H](F)C[C@@H](OC3CCCCO3)[C@@H]2CO)s1.
What is the InChIKey of methyl 5-[3-[(2S,3R,5R)-5-fluoro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is KPCWAAVTTNLLKP-RVKOJVRFSA-N. The full InChI is InChI=1S/C20H29FO5S/c1-24-20(23)18-9-8-13(27-18)5-4-6-14-15(12-22)17(11-16(14)21)26-19-7-2-3-10-25-19/h8-9,14-17,19,22H,2-7,10-12H2,1H3/t14?,15-,16-,17-,19?/m1/s1.
What are the key properties of methyl 5-[3-[(2S,3R,5R)-5-fluoro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(2S,3R,5R)-5-fluoro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 400.51 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(2S,3R,5R)-5-fluoro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 143884188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).