(5S)-1-benzyl-3-tert-butyl-5-(hydroxymethyl)-3-methylpyrrolidin-2-one

C17H25NO2 — CID 70834239

IUPAC(5S)-1-benzyl-3-tert-butyl-5-(hydroxymethyl)-3-methylpyrrolidin-2-one
SMILESCC(C)(C)C1(C)C[C@@H](CO)N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H25NO2/c1-16(2,3)17(4)10-14(12-19)18(15(17)20)11-13-8-6-5-7-9-13/h5-9,14,19H,10-12H2,1-4H3/t14-,17?/m0/s1
InChIKeyZORSFZPURGOVHL-MBIQTGHCSA-N
MW275.39 g/mol
LogP2.83
Rot. Bonds3

About (5S)-1-benzyl-3-tert-butyl-5-(hydroxymethyl)-3-methylpyrrolidin-2-one

(5S)-1-benzyl-3-tert-butyl-5-(hydroxymethyl)-3-methylpyrrolidin-2-one (PubChem CID 70834239) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (5S)-1-benzyl-3-tert-butyl-5-(hydroxymethyl)-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-benzyl-3-tert-butyl-5-(hydroxymethyl)-3-methylpyrrolidin-2-one
PubChem CID70834239
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(5S)-1-benzyl-3-tert-butyl-5-(hydroxymethyl)-3-methylpyrrolidin-2-one
SMILESCC(C)(C)C1(C)C[C@@H](CO)N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H25NO2/c1-16(2,3)17(4)10-14(12-19)18(15(17)20)11-13-8-6-5-7-9-13/h5-9,14,19H,10-12H2,1-4H3/t14-,17?/m0/s1
InChIKeyZORSFZPURGOVHL-MBIQTGHCSA-N
XLogP2.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-benzyl-3-tert-butyl-5-(hydroxymethyl)-3-methylpyrrolidin-2-one?
The IUPAC name of (5S)-1-benzyl-3-tert-butyl-5-(hydroxymethyl)-3-methylpyrrolidin-2-one (CID 70834239) is (5S)-1-benzyl-3-tert-butyl-5-(hydroxymethyl)-3-methylpyrrolidin-2-one.
What is the SMILES notation for (5S)-1-benzyl-3-tert-butyl-5-(hydroxymethyl)-3-methylpyrrolidin-2-one?
The canonical SMILES for (5S)-1-benzyl-3-tert-butyl-5-(hydroxymethyl)-3-methylpyrrolidin-2-one is CC(C)(C)C1(C)C[C@@H](CO)N(Cc2ccccc2)C1=O.
What is the InChIKey of (5S)-1-benzyl-3-tert-butyl-5-(hydroxymethyl)-3-methylpyrrolidin-2-one?
The InChIKey is ZORSFZPURGOVHL-MBIQTGHCSA-N. The full InChI is InChI=1S/C17H25NO2/c1-16(2,3)17(4)10-14(12-19)18(15(17)20)11-13-8-6-5-7-9-13/h5-9,14,19H,10-12H2,1-4H3/t14-,17?/m0/s1.
What are the key properties of (5S)-1-benzyl-3-tert-butyl-5-(hydroxymethyl)-3-methylpyrrolidin-2-one?
(5S)-1-benzyl-3-tert-butyl-5-(hydroxymethyl)-3-methylpyrrolidin-2-one has a molecular weight of 275.39 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-benzyl-3-tert-butyl-5-(hydroxymethyl)-3-methylpyrrolidin-2-one is sourced from PubChem (CID 70834239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).