2-[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]cyclohexan-1-one

C11H19NO3 — CID 130691369

IUPAC2-[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]cyclohexan-1-one
SMILESO=C1CCCCC1N1CC(O)C(CO)C1
InChIInChI=1S/C11H19NO3/c13-7-8-5-12(6-11(8)15)9-3-1-2-4-10(9)14/h8-9,11,13,15H,1-7H2
InChIKeyQCDFHNJTMWGQLD-UHFFFAOYSA-N
MW213.28 g/mol
LogP-0.22
Rot. Bonds2

About 2-[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]cyclohexan-1-one

2-[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]cyclohexan-1-one (PubChem CID 130691369) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]cyclohexan-1-one
PubChem CID130691369
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2-[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]cyclohexan-1-one
SMILESO=C1CCCCC1N1CC(O)C(CO)C1
InChIInChI=1S/C11H19NO3/c13-7-8-5-12(6-11(8)15)9-3-1-2-4-10(9)14/h8-9,11,13,15H,1-7H2
InChIKeyQCDFHNJTMWGQLD-UHFFFAOYSA-N
XLogP-0.22
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]cyclohexan-1-one?
The IUPAC name of 2-[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]cyclohexan-1-one (CID 130691369) is 2-[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]cyclohexan-1-one.
What is the SMILES notation for 2-[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]cyclohexan-1-one?
The canonical SMILES for 2-[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]cyclohexan-1-one is O=C1CCCCC1N1CC(O)C(CO)C1.
What is the InChIKey of 2-[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]cyclohexan-1-one?
The InChIKey is QCDFHNJTMWGQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c13-7-8-5-12(6-11(8)15)9-3-1-2-4-10(9)14/h8-9,11,13,15H,1-7H2.
What are the key properties of 2-[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]cyclohexan-1-one?
2-[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]cyclohexan-1-one has a molecular weight of 213.28 g/mol, XLogP of -0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]cyclohexan-1-one is sourced from PubChem (CID 130691369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).