1-[(3aR,6aR)-3a-(aminomethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-2-(dimethylamino)ethanone

C12H23N3O — CID 165450540

IUPAC1-[(3aR,6aR)-3a-(aminomethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CC[C@@]2(CN)CCC[C@@H]12
InChIInChI=1S/C12H23N3O/c1-14(2)8-11(16)15-7-6-12(9-13)5-3-4-10(12)15/h10H,3-9,13H2,1-2H3/t10-,12-/m1/s1
InChIKeyCGGNXWKSNVQTHV-ZYHUDNBSSA-N
MW225.34 g/mol
LogP0.28
Rot. Bonds3

About 1-[(3aR,6aR)-3a-(aminomethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-2-(dimethylamino)ethanone

1-[(3aR,6aR)-3a-(aminomethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-2-(dimethylamino)ethanone (PubChem CID 165450540) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 1-[(3aR,6aR)-3a-(aminomethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[(3aR,6aR)-3a-(aminomethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-2-(dimethylamino)ethanone
PubChem CID165450540
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name1-[(3aR,6aR)-3a-(aminomethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CC[C@@]2(CN)CCC[C@@H]12
InChIInChI=1S/C12H23N3O/c1-14(2)8-11(16)15-7-6-12(9-13)5-3-4-10(12)15/h10H,3-9,13H2,1-2H3/t10-,12-/m1/s1
InChIKeyCGGNXWKSNVQTHV-ZYHUDNBSSA-N
XLogP0.28
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-3a-(aminomethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[(3aR,6aR)-3a-(aminomethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-2-(dimethylamino)ethanone (CID 165450540) is 1-[(3aR,6aR)-3a-(aminomethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[(3aR,6aR)-3a-(aminomethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[(3aR,6aR)-3a-(aminomethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-2-(dimethylamino)ethanone is CN(C)CC(=O)N1CC[C@@]2(CN)CCC[C@@H]12.
What is the InChIKey of 1-[(3aR,6aR)-3a-(aminomethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is CGGNXWKSNVQTHV-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H23N3O/c1-14(2)8-11(16)15-7-6-12(9-13)5-3-4-10(12)15/h10H,3-9,13H2,1-2H3/t10-,12-/m1/s1.
What are the key properties of 1-[(3aR,6aR)-3a-(aminomethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-2-(dimethylamino)ethanone?
1-[(3aR,6aR)-3a-(aminomethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 225.34 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-3a-(aminomethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 165450540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).