2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(4-hydroxyphenyl)ethanone;acetylene;ethane;2-fluorophenol

C27H38FNO3 — CID 145052268

IUPAC2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(4-hydroxyphenyl)ethanone;acetylene;ethane;2-fluorophenol
SMILESC#C.CC.CC.O=C(CN1CC2CCCC2C1)c1ccc(O)cc1.Oc1ccccc1F
InChIInChI=1S/C15H19NO2.C6H5FO.2C2H6.C2H2/c17-14-6-4-11(5-7-14)15(18)10-16-8-12-2-1-3-13(12)9-16;7-5-3-1-2-4-6(5)8;3*1-2/h4-7,12-13,17H,1-3,8-10H2;1-4,8H;2*1-2H3;1-2H
InChIKeyHLOMDGJCXXDKEW-UHFFFAOYSA-N
MW443.60 g/mol
LogP6.14
Rot. Bonds3

About 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(4-hydroxyphenyl)ethanone;acetylene;ethane;2-fluorophenol

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(4-hydroxyphenyl)ethanone;acetylene;ethane;2-fluorophenol (PubChem CID 145052268) has the molecular formula C27H38FNO3 and a molecular weight of 443.60 g/mol. Its IUPAC name is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(4-hydroxyphenyl)ethanone;acetylene;ethane;2-fluorophenol.

Molecular Properties

Compound Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(4-hydroxyphenyl)ethanone;acetylene;ethane;2-fluorophenol
PubChem CID145052268
Molecular FormulaC27H38FNO3
Molecular Weight443.60 g/mol
Exact Mass443.28
IUPAC Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(4-hydroxyphenyl)ethanone;acetylene;ethane;2-fluorophenol
SMILESC#C.CC.CC.O=C(CN1CC2CCCC2C1)c1ccc(O)cc1.Oc1ccccc1F
InChIInChI=1S/C15H19NO2.C6H5FO.2C2H6.C2H2/c17-14-6-4-11(5-7-14)15(18)10-16-8-12-2-1-3-13(12)9-16;7-5-3-1-2-4-6(5)8;3*1-2/h4-7,12-13,17H,1-3,8-10H2;1-4,8H;2*1-2H3;1-2H
InChIKeyHLOMDGJCXXDKEW-UHFFFAOYSA-N
XLogP6.14
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.60
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(4-hydroxyphenyl)ethanone;acetylene;ethane;2-fluorophenol?
The IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(4-hydroxyphenyl)ethanone;acetylene;ethane;2-fluorophenol (CID 145052268) is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(4-hydroxyphenyl)ethanone;acetylene;ethane;2-fluorophenol.
What is the SMILES notation for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(4-hydroxyphenyl)ethanone;acetylene;ethane;2-fluorophenol?
The canonical SMILES for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(4-hydroxyphenyl)ethanone;acetylene;ethane;2-fluorophenol is C#C.CC.CC.O=C(CN1CC2CCCC2C1)c1ccc(O)cc1.Oc1ccccc1F.
What is the InChIKey of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(4-hydroxyphenyl)ethanone;acetylene;ethane;2-fluorophenol?
The InChIKey is HLOMDGJCXXDKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2.C6H5FO.2C2H6.C2H2/c17-14-6-4-11(5-7-14)15(18)10-16-8-12-2-1-3-13(12)9-16;7-5-3-1-2-4-6(5)8;3*1-2/h4-7,12-13,17H,1-3,8-10H2;1-4,8H;2*1-2H3;1-2H.
What are the key properties of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(4-hydroxyphenyl)ethanone;acetylene;ethane;2-fluorophenol?
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(4-hydroxyphenyl)ethanone;acetylene;ethane;2-fluorophenol has a molecular weight of 443.60 g/mol, XLogP of 6.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(4-hydroxyphenyl)ethanone;acetylene;ethane;2-fluorophenol is sourced from PubChem (CID 145052268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).