N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-butoxyacetamide

C14H25NO2 — CID 70763374

IUPACN-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-butoxyacetamide
SMILESCCCCOCC(=O)N[C@H]1CC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C14H25NO2/c1-2-3-9-17-10-14(16)15-13-8-7-11-5-4-6-12(11)13/h11-13H,2-10H2,1H3,(H,15,16)/t11-,12-,13-/m0/s1
InChIKeyBWSLAAPOOKMKLH-AVGNSLFASA-N
MW239.36 g/mol
LogP2.50
Rot. Bonds6

About N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-butoxyacetamide

N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-butoxyacetamide (PubChem CID 70763374) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-butoxyacetamide.

Molecular Properties

Compound NameN-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-butoxyacetamide
PubChem CID70763374
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC NameN-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-butoxyacetamide
SMILESCCCCOCC(=O)N[C@H]1CC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C14H25NO2/c1-2-3-9-17-10-14(16)15-13-8-7-11-5-4-6-12(11)13/h11-13H,2-10H2,1H3,(H,15,16)/t11-,12-,13-/m0/s1
InChIKeyBWSLAAPOOKMKLH-AVGNSLFASA-N
XLogP2.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-pentoxy-N-(thietan-3-yl)acetamide
CID 126832129
N-(4-aminocyclohexyl)-2-pentoxyacetamide
CID 119474713
N-[(1R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]acetamide
CID 99908294
N-(3-ethyl-2-methylcyclopentyl)-2-propoxyacetamide
CID 107941727
cis-(1S,3R)-3-[(2-pentoxyacetyl)amino]cyclopentane-1-carboxylic acid
CID 97338871
N-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]acetamide
CID 130909390
N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
CID 70764072
N-(3-hydroxycyclohexyl)-2-(2-methoxyethoxy)acetamide
CID 103722197
2-(2-ethoxyethoxy)-N-(4-methylcyclohexyl)acetamide
CID 86838704
butyl 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)prop-2-enoate
CID 175495478
2-ethoxy-N-[(1S,3R)-3-hydroxycyclohexyl]acetamide
CID 95358222
N-(2-butoxyethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102892280

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-butoxyacetamide?
The IUPAC name of N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-butoxyacetamide (CID 70763374) is N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-butoxyacetamide.
What is the SMILES notation for N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-butoxyacetamide?
The canonical SMILES for N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-butoxyacetamide is CCCCOCC(=O)N[C@H]1CC[C@@H]2CCC[C@@H]21.
What is the InChIKey of N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-butoxyacetamide?
The InChIKey is BWSLAAPOOKMKLH-AVGNSLFASA-N. The full InChI is InChI=1S/C14H25NO2/c1-2-3-9-17-10-14(16)15-13-8-7-11-5-4-6-12(11)13/h11-13H,2-10H2,1H3,(H,15,16)/t11-,12-,13-/m0/s1.
What are the key properties of N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-butoxyacetamide?
N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-butoxyacetamide has a molecular weight of 239.36 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-butoxyacetamide is sourced from PubChem (CID 70763374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).