1-[3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]prop-2-yn-1-one

C11H16N2O — CID 130597868

IUPAC1-[3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1CC2CCCC2(CN)C1
InChIInChI=1S/C11H16N2O/c1-2-10(14)13-6-9-4-3-5-11(9,7-12)8-13/h1,9H,3-8,12H2
InChIKeyYJPHETCBJCJCPD-UHFFFAOYSA-N
MW192.26 g/mol
LogP0.21
Rot. Bonds1

About 1-[3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]prop-2-yn-1-one

1-[3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]prop-2-yn-1-one (PubChem CID 130597868) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 1-[3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-[3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]prop-2-yn-1-one
PubChem CID130597868
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name1-[3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1CC2CCCC2(CN)C1
InChIInChI=1S/C11H16N2O/c1-2-10(14)13-6-9-4-3-5-11(9,7-12)8-13/h1,9H,3-8,12H2
InChIKeyYJPHETCBJCJCPD-UHFFFAOYSA-N
XLogP0.21
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2,2,2-trifluoroethanone
CID 164655788
1-[(3aR,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-aminoethanone
CID 129497799
(2-ethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)methanamine
CID 130591816
[(3aS,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 97421375
(2-but-2-ynyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl)methanamine
CID 130597894
2-[(3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl]-7H-imidazo[1,2-a]pyrazin-8-one
CID 167860986
3-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-oxopropanenitrile
CID 121204294
(2S)-1-[(3aR,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-chloropropan-1-one
CID 129497664
[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(azetidin-3-yl)methanone
CID 121204364
1-[(3aR,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-chloropropan-1-one
CID 129497662
1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]ethanone
CID 165452326
2-[[(3aS,6aS)-2-cyclopentyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 97421448

Frequently Asked Questions

What is the IUPAC name of 1-[3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]prop-2-yn-1-one?
The IUPAC name of 1-[3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]prop-2-yn-1-one (CID 130597868) is 1-[3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]prop-2-yn-1-one.
What is the SMILES notation for 1-[3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]prop-2-yn-1-one?
The canonical SMILES for 1-[3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]prop-2-yn-1-one is C#CC(=O)N1CC2CCCC2(CN)C1.
What is the InChIKey of 1-[3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]prop-2-yn-1-one?
The InChIKey is YJPHETCBJCJCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O/c1-2-10(14)13-6-9-4-3-5-11(9,7-12)8-13/h1,9H,3-8,12H2.
What are the key properties of 1-[3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]prop-2-yn-1-one?
1-[3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]prop-2-yn-1-one has a molecular weight of 192.26 g/mol, XLogP of 0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]prop-2-yn-1-one is sourced from PubChem (CID 130597868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).