N-[(2R,4R,4aS,7aR)-2-(2-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide

C16H20FNO2 — CID 110133847

IUPACN-[(2R,4R,4aS,7aR)-2-(2-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](c2ccccc2F)O[C@@H]2CCC[C@@H]12
InChIInChI=1S/C16H20FNO2/c1-10(19)18-14-9-16(11-5-2-3-7-13(11)17)20-15-8-4-6-12(14)15/h2-3,5,7,12,14-16H,4,6,8-9H2,1H3,(H,18,19)/t12-,14+,15+,16+/m0/s1
InChIKeyNDHSEYBYDWSQKI-LCGIIJARSA-N
MW277.34 g/mol
LogP2.96
Rot. Bonds2

About N-[(2R,4R,4aS,7aR)-2-(2-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide

N-[(2R,4R,4aS,7aR)-2-(2-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide (PubChem CID 110133847) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is N-[(2R,4R,4aS,7aR)-2-(2-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,7aR)-2-(2-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide
PubChem CID110133847
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC NameN-[(2R,4R,4aS,7aR)-2-(2-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](c2ccccc2F)O[C@@H]2CCC[C@@H]12
InChIInChI=1S/C16H20FNO2/c1-10(19)18-14-9-16(11-5-2-3-7-13(11)17)20-15-8-4-6-12(14)15/h2-3,5,7,12,14-16H,4,6,8-9H2,1H3,(H,18,19)/t12-,14+,15+,16+/m0/s1
InChIKeyNDHSEYBYDWSQKI-LCGIIJARSA-N
XLogP2.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,7aR)-2-(2-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide?
The IUPAC name of N-[(2R,4R,4aS,7aR)-2-(2-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide (CID 110133847) is N-[(2R,4R,4aS,7aR)-2-(2-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide.
What is the SMILES notation for N-[(2R,4R,4aS,7aR)-2-(2-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide?
The canonical SMILES for N-[(2R,4R,4aS,7aR)-2-(2-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide is CC(=O)N[C@@H]1C[C@H](c2ccccc2F)O[C@@H]2CCC[C@@H]12.
What is the InChIKey of N-[(2R,4R,4aS,7aR)-2-(2-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide?
The InChIKey is NDHSEYBYDWSQKI-LCGIIJARSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-10(19)18-14-9-16(11-5-2-3-7-13(11)17)20-15-8-4-6-12(14)15/h2-3,5,7,12,14-16H,4,6,8-9H2,1H3,(H,18,19)/t12-,14+,15+,16+/m0/s1.
What are the key properties of N-[(2R,4R,4aS,7aR)-2-(2-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide?
N-[(2R,4R,4aS,7aR)-2-(2-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide has a molecular weight of 277.34 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,4aS,7aR)-2-(2-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide is sourced from PubChem (CID 110133847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).