(4S,5R)-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one

C8H15NO2 — CID 176971027

IUPAC(4S,5R)-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)[C@@H]1CC(=O)N[C@H]1CO
InChIInChI=1S/C8H15NO2/c1-5(2)6-3-8(11)9-7(6)4-10/h5-7,10H,3-4H2,1-2H3,(H,9,11)/t6-,7-/m0/s1
InChIKeyXHIBUZPUXUUALT-BQBZGAKWSA-N
MW157.21 g/mol
LogP0.14
Rot. Bonds2

About (4S,5R)-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one

(4S,5R)-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one (PubChem CID 176971027) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is (4S,5R)-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one
PubChem CID176971027
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name(4S,5R)-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)[C@@H]1CC(=O)N[C@H]1CO
InChIInChI=1S/C8H15NO2/c1-5(2)6-3-8(11)9-7(6)4-10/h5-7,10H,3-4H2,1-2H3,(H,9,11)/t6-,7-/m0/s1
InChIKeyXHIBUZPUXUUALT-BQBZGAKWSA-N
XLogP0.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one?
The IUPAC name of (4S,5R)-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one (CID 176971027) is (4S,5R)-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for (4S,5R)-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one is CC(C)[C@@H]1CC(=O)N[C@H]1CO.
What is the InChIKey of (4S,5R)-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one?
The InChIKey is XHIBUZPUXUUALT-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H15NO2/c1-5(2)6-3-8(11)9-7(6)4-10/h5-7,10H,3-4H2,1-2H3,(H,9,11)/t6-,7-/m0/s1.
What are the key properties of (4S,5R)-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one?
(4S,5R)-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one has a molecular weight of 157.21 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-(hydroxymethyl)-4-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 176971027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).