1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione

C18H33NO4 — CID 126580608

IUPAC1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione
SMILESCC(=O)CCCCCCCCCCC(=O)N1C[C@H](O)C[C@H]1CO
InChIInChI=1S/C18H33NO4/c1-15(21)10-8-6-4-2-3-5-7-9-11-18(23)19-13-17(22)12-16(19)14-20/h16-17,20,22H,2-14H2,1H3/t16-,17+/m0/s1
InChIKeyBLVVBMRDJSKDOD-DLBZAZTESA-N
MW327.47 g/mol
LogP2.43
Rot. Bonds12

About 1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione

1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione (PubChem CID 126580608) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione.

Molecular Properties

Compound Name1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione
PubChem CID126580608
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Name1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione
SMILESCC(=O)CCCCCCCCCCC(=O)N1C[C@H](O)C[C@H]1CO
InChIInChI=1S/C18H33NO4/c1-15(21)10-8-6-4-2-3-5-7-9-11-18(23)19-13-17(22)12-16(19)14-20/h16-17,20,22H,2-14H2,1H3/t16-,17+/m0/s1
InChIKeyBLVVBMRDJSKDOD-DLBZAZTESA-N
XLogP2.43
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione?
The IUPAC name of 1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione (CID 126580608) is 1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione.
What is the SMILES notation for 1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione?
The canonical SMILES for 1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione is CC(=O)CCCCCCCCCCC(=O)N1C[C@H](O)C[C@H]1CO.
What is the InChIKey of 1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione?
The InChIKey is BLVVBMRDJSKDOD-DLBZAZTESA-N. The full InChI is InChI=1S/C18H33NO4/c1-15(21)10-8-6-4-2-3-5-7-9-11-18(23)19-13-17(22)12-16(19)14-20/h16-17,20,22H,2-14H2,1H3/t16-,17+/m0/s1.
What are the key properties of 1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione?
1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione has a molecular weight of 327.47 g/mol, XLogP of 2.43, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione is sourced from PubChem (CID 126580608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).