N-(2-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)formamide;ethane

C16H34N2O — CID 154670657

IUPACN-(2-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)formamide;ethane
SMILESCC.CC.CCCCN1CC2CC(NC=O)CC2C1
InChIInChI=1S/C12H22N2O.2C2H6/c1-2-3-4-14-7-10-5-12(13-9-15)6-11(10)8-14;2*1-2/h9-12H,2-8H2,1H3,(H,13,15);2*1-2H3
InChIKeyKCJZPSTWNWKRGS-UHFFFAOYSA-N
MW270.46 g/mol
LogP3.30
Rot. Bonds5

About N-(2-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)formamide;ethane

N-(2-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)formamide;ethane (PubChem CID 154670657) has the molecular formula C16H34N2O and a molecular weight of 270.46 g/mol. Its IUPAC name is N-(2-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)formamide;ethane.

Molecular Properties

Compound NameN-(2-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)formamide;ethane
PubChem CID154670657
Molecular FormulaC16H34N2O
Molecular Weight270.46 g/mol
Exact Mass270.27
IUPAC NameN-(2-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)formamide;ethane
SMILESCC.CC.CCCCN1CC2CC(NC=O)CC2C1
InChIInChI=1S/C12H22N2O.2C2H6/c1-2-3-4-14-7-10-5-12(13-9-15)6-11(10)8-14;2*1-2/h9-12H,2-8H2,1H3,(H,13,15);2*1-2H3
InChIKeyKCJZPSTWNWKRGS-UHFFFAOYSA-N
XLogP3.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3aR,6aR)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]methyl]-N-ethylformamide
CID 15015152
N-(2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-ylmethyl)-N-ethylformamide
CID 19833400
N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-methylacetamide
CID 19833401
N-(2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-ylmethyl)-N-methylformamide
CID 19833406
N-((3AR,5s,6aS)-octahydrocyclopenta[c]pyrrol-5-yl)acetamide
CID 55296255
(3aR,6aS)-5-amino-N,N-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 59151507
N-[(3aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]acetamide
CID 68215308
5-amino-N,N-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 72541765
Rel-N-((3aR,5s,6aS)-5-methyloctahydrocyclopenta[c]pyrrol-5-yl)formamide
CID 86293268
N-[[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methyl]formamide
CID 87569800
N-(2,2-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ium-5-yl)acetamide
CID 89986634
N-isopropylhexahydrocyclopenta[c]pyrrole-2(1H)-carboxamide
CID 90334910

Frequently Asked Questions

What is the IUPAC name of N-(2-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)formamide;ethane?
The IUPAC name of N-(2-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)formamide;ethane (CID 154670657) is N-(2-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)formamide;ethane.
What is the SMILES notation for N-(2-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)formamide;ethane?
The canonical SMILES for N-(2-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)formamide;ethane is CC.CC.CCCCN1CC2CC(NC=O)CC2C1.
What is the InChIKey of N-(2-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)formamide;ethane?
The InChIKey is KCJZPSTWNWKRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O.2C2H6/c1-2-3-4-14-7-10-5-12(13-9-15)6-11(10)8-14;2*1-2/h9-12H,2-8H2,1H3,(H,13,15);2*1-2H3.
What are the key properties of N-(2-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)formamide;ethane?
N-(2-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)formamide;ethane has a molecular weight of 270.46 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)formamide;ethane is sourced from PubChem (CID 154670657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).