(5R)-3-[hydroxy-[(2S)-piperidin-2-yl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione

C18H21NO4 — CID 69135217

IUPAC(5R)-3-[hydroxy-[(2S)-piperidin-2-yl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione
SMILESO=C1O[C@H](CCc2ccccc2)C(=O)C1=C(O)[C@@H]1CCCCN1
InChIInChI=1S/C18H21NO4/c20-16(13-8-4-5-11-19-13)15-17(21)14(23-18(15)22)10-9-12-6-2-1-3-7-12/h1-3,6-7,13-14,19-20H,4-5,8-11H2/t13-,14+/m0/s1
InChIKeyQARLZKAKJOQQNU-UONOGXRCSA-N
MW315.37 g/mol
LogP2.07
Rot. Bonds4

About (5R)-3-[hydroxy-[(2S)-piperidin-2-yl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione

(5R)-3-[hydroxy-[(2S)-piperidin-2-yl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione (PubChem CID 69135217) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (5R)-3-[hydroxy-[(2S)-piperidin-2-yl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[hydroxy-[(2S)-piperidin-2-yl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione
PubChem CID69135217
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(5R)-3-[hydroxy-[(2S)-piperidin-2-yl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione
SMILESO=C1O[C@H](CCc2ccccc2)C(=O)C1=C(O)[C@@H]1CCCCN1
InChIInChI=1S/C18H21NO4/c20-16(13-8-4-5-11-19-13)15-17(21)14(23-18(15)22)10-9-12-6-2-1-3-7-12/h1-3,6-7,13-14,19-20H,4-5,8-11H2/t13-,14+/m0/s1
InChIKeyQARLZKAKJOQQNU-UONOGXRCSA-N
XLogP2.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[hydroxy-[(2S)-piperidin-2-yl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione?
The IUPAC name of (5R)-3-[hydroxy-[(2S)-piperidin-2-yl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione (CID 69135217) is (5R)-3-[hydroxy-[(2S)-piperidin-2-yl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione.
What is the SMILES notation for (5R)-3-[hydroxy-[(2S)-piperidin-2-yl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione?
The canonical SMILES for (5R)-3-[hydroxy-[(2S)-piperidin-2-yl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione is O=C1O[C@H](CCc2ccccc2)C(=O)C1=C(O)[C@@H]1CCCCN1.
What is the InChIKey of (5R)-3-[hydroxy-[(2S)-piperidin-2-yl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione?
The InChIKey is QARLZKAKJOQQNU-UONOGXRCSA-N. The full InChI is InChI=1S/C18H21NO4/c20-16(13-8-4-5-11-19-13)15-17(21)14(23-18(15)22)10-9-12-6-2-1-3-7-12/h1-3,6-7,13-14,19-20H,4-5,8-11H2/t13-,14+/m0/s1.
What are the key properties of (5R)-3-[hydroxy-[(2S)-piperidin-2-yl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione?
(5R)-3-[hydroxy-[(2S)-piperidin-2-yl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione has a molecular weight of 315.37 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[hydroxy-[(2S)-piperidin-2-yl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione is sourced from PubChem (CID 69135217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).