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

C16H20FNO2 — CID 110133849

IUPACN-[(2R,4R,4aS,7aR)-2-(3-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](c2cccc(F)c2)O[C@@H]2CCC[C@@H]12
InChIInChI=1S/C16H20FNO2/c1-10(19)18-14-9-16(11-4-2-5-12(17)8-11)20-15-7-3-6-13(14)15/h2,4-5,8,13-16H,3,6-7,9H2,1H3,(H,18,19)/t13-,14+,15+,16+/m0/s1
InChIKeyACHCQLCWPAIBTI-ZJIFWQFVSA-N
MW277.34 g/mol
LogP2.96
Rot. Bonds2

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

N-[(2R,4R,4aS,7aR)-2-(3-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide (PubChem CID 110133849) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is N-[(2R,4R,4aS,7aR)-2-(3-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,7aR)-2-(3-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide
PubChem CID110133849
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC NameN-[(2R,4R,4aS,7aR)-2-(3-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](c2cccc(F)c2)O[C@@H]2CCC[C@@H]12
InChIInChI=1S/C16H20FNO2/c1-10(19)18-14-9-16(11-4-2-5-12(17)8-11)20-15-7-3-6-13(14)15/h2,4-5,8,13-16H,3,6-7,9H2,1H3,(H,18,19)/t13-,14+,15+,16+/m0/s1
InChIKeyACHCQLCWPAIBTI-ZJIFWQFVSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 57328557
CID 57328557
CID 15737560
CID 15737560
CID 15737561
CID 15737561
CID 15737566
CID 15737566
CID 101946841
CID 101946841
CID 75420677
CID 75420677
CID 10712398
CID 10712398
CID 11417010
CID 11417010
CID 15737565
CID 15737565
CID 101089877
CID 101089877
CID 101097923
CID 101097923
CID 101097924
CID 101097924

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,7aR)-2-(3-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-(3-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide (CID 110133849) is N-[(2R,4R,4aS,7aR)-2-(3-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-(3-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-(3-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide is CC(=O)N[C@@H]1C[C@H](c2cccc(F)c2)O[C@@H]2CCC[C@@H]12.
What is the InChIKey of N-[(2R,4R,4aS,7aR)-2-(3-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide?
The InChIKey is ACHCQLCWPAIBTI-ZJIFWQFVSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-10(19)18-14-9-16(11-4-2-5-12(17)8-11)20-15-7-3-6-13(14)15/h2,4-5,8,13-16H,3,6-7,9H2,1H3,(H,18,19)/t13-,14+,15+,16+/m0/s1.
What are the key properties of N-[(2R,4R,4aS,7aR)-2-(3-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide?
N-[(2R,4R,4aS,7aR)-2-(3-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-(3-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide is sourced from PubChem (CID 110133849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).