2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-1,3-benzoxazol-5-amine

C15H19N3O — CID 115558977

IUPAC2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(CN3CC4CCCC4C3)nc2c1
InChIInChI=1S/C15H19N3O/c16-12-4-5-14-13(6-12)17-15(19-14)9-18-7-10-2-1-3-11(10)8-18/h4-6,10-11H,1-3,7-9,16H2
InChIKeyUTCAEIJLCWNMEM-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.64
Rot. Bonds2

About 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-1,3-benzoxazol-5-amine

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-1,3-benzoxazol-5-amine (PubChem CID 115558977) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-1,3-benzoxazol-5-amine
PubChem CID115558977
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(CN3CC4CCCC4C3)nc2c1
InChIInChI=1S/C15H19N3O/c16-12-4-5-14-13(6-12)17-15(19-14)9-18-7-10-2-1-3-11(10)8-18/h4-6,10-11H,1-3,7-9,16H2
InChIKeyUTCAEIJLCWNMEM-UHFFFAOYSA-N
XLogP2.64
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-1,3-benzoxazol-5-amine (CID 115558977) is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-1,3-benzoxazol-5-amine is Nc1ccc2oc(CN3CC4CCCC4C3)nc2c1.
What is the InChIKey of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-1,3-benzoxazol-5-amine?
The InChIKey is UTCAEIJLCWNMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c16-12-4-5-14-13(6-12)17-15(19-14)9-18-7-10-2-1-3-11(10)8-18/h4-6,10-11H,1-3,7-9,16H2.
What are the key properties of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-1,3-benzoxazol-5-amine?
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-1,3-benzoxazol-5-amine has a molecular weight of 257.34 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 115558977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).