[(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-[5-(triazol-1-ylmethyl)furan-2-yl]methanone

C16H20N4O3 — CID 167778492

IUPAC[(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-[5-(triazol-1-ylmethyl)furan-2-yl]methanone
SMILESO=C(c1ccc(Cn2ccnn2)o1)N1CC[C@@]2(CO)CCC[C@@H]12
InChIInChI=1S/C16H20N4O3/c21-11-16-5-1-2-14(16)20(8-6-16)15(22)13-4-3-12(23-13)10-19-9-7-17-18-19/h3-4,7,9,14,21H,1-2,5-6,8,10-11H2/t14-,16-/m1/s1
InChIKeyWPVPWMQDHALZRD-GDBMZVCRSA-N
MW316.36 g/mol
LogP1.30
Rot. Bonds4

About [(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-[5-(triazol-1-ylmethyl)furan-2-yl]methanone

[(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-[5-(triazol-1-ylmethyl)furan-2-yl]methanone (PubChem CID 167778492) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is [(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-[5-(triazol-1-ylmethyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-[5-(triazol-1-ylmethyl)furan-2-yl]methanone
PubChem CID167778492
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name[(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-[5-(triazol-1-ylmethyl)furan-2-yl]methanone
SMILESO=C(c1ccc(Cn2ccnn2)o1)N1CC[C@@]2(CO)CCC[C@@H]12
InChIInChI=1S/C16H20N4O3/c21-11-16-5-1-2-14(16)20(8-6-16)15(22)13-4-3-12(23-13)10-19-9-7-17-18-19/h3-4,7,9,14,21H,1-2,5-6,8,10-11H2/t14-,16-/m1/s1
InChIKeyWPVPWMQDHALZRD-GDBMZVCRSA-N
XLogP1.30
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-[5-(triazol-1-ylmethyl)furan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-[5-(triazol-1-ylmethyl)furan-2-yl]methanone?
The IUPAC name of [(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-[5-(triazol-1-ylmethyl)furan-2-yl]methanone (CID 167778492) is [(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-[5-(triazol-1-ylmethyl)furan-2-yl]methanone.
What is the SMILES notation for [(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-[5-(triazol-1-ylmethyl)furan-2-yl]methanone?
The canonical SMILES for [(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-[5-(triazol-1-ylmethyl)furan-2-yl]methanone is O=C(c1ccc(Cn2ccnn2)o1)N1CC[C@@]2(CO)CCC[C@@H]12.
What is the InChIKey of [(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-[5-(triazol-1-ylmethyl)furan-2-yl]methanone?
The InChIKey is WPVPWMQDHALZRD-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H20N4O3/c21-11-16-5-1-2-14(16)20(8-6-16)15(22)13-4-3-12(23-13)10-19-9-7-17-18-19/h3-4,7,9,14,21H,1-2,5-6,8,10-11H2/t14-,16-/m1/s1.
What are the key properties of [(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-[5-(triazol-1-ylmethyl)furan-2-yl]methanone?
[(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-[5-(triazol-1-ylmethyl)furan-2-yl]methanone has a molecular weight of 316.36 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-[5-(triazol-1-ylmethyl)furan-2-yl]methanone is sourced from PubChem (CID 167778492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).