[(5S,7R)-3-hydroxy-1-adamantyl]-[2-[(2S)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]azanium

C17H28N3O2+ — CID 78225474

IUPAC[(5S,7R)-3-hydroxy-1-adamantyl]-[2-[(2S)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]azanium
SMILES[H]/N=C/[C@@H]1CCCN1C(=O)C[NH2+]C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C17H27N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h9,12-14,18-19,22H,1-8,10-11H2/p+1/b18-9+/t12-,13+,14-,16?,17?/m0/s1
InChIKeyLUWVSODOPBYGON-ZXHRVQLJSA-O
MW306.43 g/mol
LogP0.27
Rot. Bonds4

About [(5S,7R)-3-hydroxy-1-adamantyl]-[2-[(2S)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]azanium

[(5S,7R)-3-hydroxy-1-adamantyl]-[2-[(2S)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]azanium (PubChem CID 78225474) has the molecular formula C17H28N3O2+ and a molecular weight of 306.43 g/mol. Its IUPAC name is [(5S,7R)-3-hydroxy-1-adamantyl]-[2-[(2S)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(5S,7R)-3-hydroxy-1-adamantyl]-[2-[(2S)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]azanium
PubChem CID78225474
Molecular FormulaC17H28N3O2+
Molecular Weight306.43 g/mol
Exact Mass306.22
IUPAC Name[(5S,7R)-3-hydroxy-1-adamantyl]-[2-[(2S)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]azanium
SMILES[H]/N=C/[C@@H]1CCCN1C(=O)C[NH2+]C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C17H27N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h9,12-14,18-19,22H,1-8,10-11H2/p+1/b18-9+/t12-,13+,14-,16?,17?/m0/s1
InChIKeyLUWVSODOPBYGON-ZXHRVQLJSA-O
XLogP0.27
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-3-hydroxy-1-adamantyl]-[2-[(2S)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]azanium?
The IUPAC name of [(5S,7R)-3-hydroxy-1-adamantyl]-[2-[(2S)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]azanium (CID 78225474) is [(5S,7R)-3-hydroxy-1-adamantyl]-[2-[(2S)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]azanium.
What is the SMILES notation for [(5S,7R)-3-hydroxy-1-adamantyl]-[2-[(2S)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]azanium?
The canonical SMILES for [(5S,7R)-3-hydroxy-1-adamantyl]-[2-[(2S)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]azanium is [H]/N=C/[C@@H]1CCCN1C(=O)C[NH2+]C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2.
What is the InChIKey of [(5S,7R)-3-hydroxy-1-adamantyl]-[2-[(2S)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]azanium?
The InChIKey is LUWVSODOPBYGON-ZXHRVQLJSA-O. The full InChI is InChI=1S/C17H27N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h9,12-14,18-19,22H,1-8,10-11H2/p+1/b18-9+/t12-,13+,14-,16?,17?/m0/s1.
What are the key properties of [(5S,7R)-3-hydroxy-1-adamantyl]-[2-[(2S)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]azanium?
[(5S,7R)-3-hydroxy-1-adamantyl]-[2-[(2S)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]azanium has a molecular weight of 306.43 g/mol, XLogP of 0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-3-hydroxy-1-adamantyl]-[2-[(2S)-2-methanimidoylpyrrolidin-1-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 78225474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).