(2S)-1-[2-[(3-hydroxy-1-adamantyl)oxyamino]acetyl]pyrrolidine-2-carbonitrile

C17H25N3O3 — CID 25070086

IUPAC(2S)-1-[2-[(3-hydroxy-1-adamantyl)oxyamino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNOC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C17H25N3O3/c18-9-14-2-1-3-20(14)15(21)10-19-23-17-7-12-4-13(8-17)6-16(22,5-12)11-17/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1
InChIKeyIBZRPSWYFSXTDV-XWTIBIIYSA-N
MW319.41 g/mol
LogP1.11
Rot. Bonds4

About (2S)-1-[2-[(3-hydroxy-1-adamantyl)oxyamino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[(3-hydroxy-1-adamantyl)oxyamino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 25070086) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is (2S)-1-[2-[(3-hydroxy-1-adamantyl)oxyamino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[(3-hydroxy-1-adamantyl)oxyamino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID25070086
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name(2S)-1-[2-[(3-hydroxy-1-adamantyl)oxyamino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNOC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C17H25N3O3/c18-9-14-2-1-3-20(14)15(21)10-19-23-17-7-12-4-13(8-17)6-16(22,5-12)11-17/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1
InChIKeyIBZRPSWYFSXTDV-XWTIBIIYSA-N
XLogP1.11
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(3-hydroxy-1-adamantyl)oxyamino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[(3-hydroxy-1-adamantyl)oxyamino]acetyl]pyrrolidine-2-carbonitrile (CID 25070086) is (2S)-1-[2-[(3-hydroxy-1-adamantyl)oxyamino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[(3-hydroxy-1-adamantyl)oxyamino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[(3-hydroxy-1-adamantyl)oxyamino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNOC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (2S)-1-[2-[(3-hydroxy-1-adamantyl)oxyamino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is IBZRPSWYFSXTDV-XWTIBIIYSA-N. The full InChI is InChI=1S/C17H25N3O3/c18-9-14-2-1-3-20(14)15(21)10-19-23-17-7-12-4-13(8-17)6-16(22,5-12)11-17/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1.
What are the key properties of (2S)-1-[2-[(3-hydroxy-1-adamantyl)oxyamino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[(3-hydroxy-1-adamantyl)oxyamino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 319.41 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(3-hydroxy-1-adamantyl)oxyamino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 25070086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).