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

C14H25NO2 — CID 110133834

IUPACN-[(2S,4R,4aS,7aR)-2-butyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide
SMILESCCCC[C@H]1C[C@@H](NC(C)=O)[C@@H]2CCC[C@H]2O1
InChIInChI=1S/C14H25NO2/c1-3-4-6-11-9-13(15-10(2)16)12-7-5-8-14(12)17-11/h11-14H,3-9H2,1-2H3,(H,15,16)/t11-,12-,13+,14+/m0/s1
InChIKeyDPWZBNPCYIEENL-IGQOVBAYSA-N
MW239.36 g/mol
LogP2.64
Rot. Bonds4

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

N-[(2S,4R,4aS,7aR)-2-butyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide (PubChem CID 110133834) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is N-[(2S,4R,4aS,7aR)-2-butyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,4R,4aS,7aR)-2-butyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide
PubChem CID110133834
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC NameN-[(2S,4R,4aS,7aR)-2-butyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide
SMILESCCCC[C@H]1C[C@@H](NC(C)=O)[C@@H]2CCC[C@H]2O1
InChIInChI=1S/C14H25NO2/c1-3-4-6-11-9-13(15-10(2)16)12-7-5-8-14(12)17-11/h11-14H,3-9H2,1-2H3,(H,15,16)/t11-,12-,13+,14+/m0/s1
InChIKeyDPWZBNPCYIEENL-IGQOVBAYSA-N
XLogP2.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,4aS,7aR)-2-butyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide?
The IUPAC name of N-[(2S,4R,4aS,7aR)-2-butyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide (CID 110133834) is N-[(2S,4R,4aS,7aR)-2-butyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide.
What is the SMILES notation for N-[(2S,4R,4aS,7aR)-2-butyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide?
The canonical SMILES for N-[(2S,4R,4aS,7aR)-2-butyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide is CCCC[C@H]1C[C@@H](NC(C)=O)[C@@H]2CCC[C@H]2O1.
What is the InChIKey of N-[(2S,4R,4aS,7aR)-2-butyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide?
The InChIKey is DPWZBNPCYIEENL-IGQOVBAYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-3-4-6-11-9-13(15-10(2)16)12-7-5-8-14(12)17-11/h11-14H,3-9H2,1-2H3,(H,15,16)/t11-,12-,13+,14+/m0/s1.
What are the key properties of N-[(2S,4R,4aS,7aR)-2-butyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide?
N-[(2S,4R,4aS,7aR)-2-butyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide has a molecular weight of 239.36 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R,4aS,7aR)-2-butyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide is sourced from PubChem (CID 110133834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).