2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone

C21H23FN2O2 — CID 138650603

IUPAC2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
SMILESO=C(CN1C[C@H]2CC(Cc3cccnc3F)C[C@H]2C1)c1ccc(O)cc1
InChIInChI=1S/C21H23FN2O2/c22-21-16(2-1-7-23-21)8-14-9-17-11-24(12-18(17)10-14)13-20(26)15-3-5-19(25)6-4-15/h1-7,14,17-18,25H,8-13H2/t14?,17-,18+
InChIKeyYPDNSBAJILSROH-DODVFSASSA-N
MW354.42 g/mol
LogP3.31
Rot. Bonds5

About 2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone

2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone (PubChem CID 138650603) has the molecular formula C21H23FN2O2 and a molecular weight of 354.42 g/mol. Its IUPAC name is 2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
PubChem CID138650603
Molecular FormulaC21H23FN2O2
Molecular Weight354.42 g/mol
Exact Mass354.17
IUPAC Name2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
SMILESO=C(CN1C[C@H]2CC(Cc3cccnc3F)C[C@H]2C1)c1ccc(O)cc1
InChIInChI=1S/C21H23FN2O2/c22-21-16(2-1-7-23-21)8-14-9-17-11-24(12-18(17)10-14)13-20(26)15-3-5-19(25)6-4-15/h1-7,14,17-18,25H,8-13H2/t14?,17-,18+
InChIKeyYPDNSBAJILSROH-DODVFSASSA-N
XLogP3.31
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
The IUPAC name of 2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone (CID 138650603) is 2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone is O=C(CN1C[C@H]2CC(Cc3cccnc3F)C[C@H]2C1)c1ccc(O)cc1.
What is the InChIKey of 2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
The InChIKey is YPDNSBAJILSROH-DODVFSASSA-N. The full InChI is InChI=1S/C21H23FN2O2/c22-21-16(2-1-7-23-21)8-14-9-17-11-24(12-18(17)10-14)13-20(26)15-3-5-19(25)6-4-15/h1-7,14,17-18,25H,8-13H2/t14?,17-,18+.
What are the key properties of 2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone has a molecular weight of 354.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone is sourced from PubChem (CID 138650603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).