1-tert-butyl-5-(hydroxymethyl)pyrrolidin-2-one

C9H17NO2 — CID 14509069

IUPAC1-tert-butyl-5-(hydroxymethyl)pyrrolidin-2-one
SMILESCC(C)(C)N1C(=O)CCC1CO
InChIInChI=1S/C9H17NO2/c1-9(2,3)10-7(6-11)4-5-8(10)12/h7,11H,4-6H2,1-3H3
InChIKeyILYWWMMETXLOTG-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.77
Rot. Bonds1

About 1-tert-butyl-5-(hydroxymethyl)pyrrolidin-2-one

1-tert-butyl-5-(hydroxymethyl)pyrrolidin-2-one (PubChem CID 14509069) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-tert-butyl-5-(hydroxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-5-(hydroxymethyl)pyrrolidin-2-one
PubChem CID14509069
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name1-tert-butyl-5-(hydroxymethyl)pyrrolidin-2-one
SMILESCC(C)(C)N1C(=O)CCC1CO
InChIInChI=1S/C9H17NO2/c1-9(2,3)10-7(6-11)4-5-8(10)12/h7,11H,4-6H2,1-3H3
InChIKeyILYWWMMETXLOTG-UHFFFAOYSA-N
XLogP0.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-(hydroxymethyl)pyrrolidin-2-one?
The IUPAC name of 1-tert-butyl-5-(hydroxymethyl)pyrrolidin-2-one (CID 14509069) is 1-tert-butyl-5-(hydroxymethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-tert-butyl-5-(hydroxymethyl)pyrrolidin-2-one?
The canonical SMILES for 1-tert-butyl-5-(hydroxymethyl)pyrrolidin-2-one is CC(C)(C)N1C(=O)CCC1CO.
What is the InChIKey of 1-tert-butyl-5-(hydroxymethyl)pyrrolidin-2-one?
The InChIKey is ILYWWMMETXLOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-9(2,3)10-7(6-11)4-5-8(10)12/h7,11H,4-6H2,1-3H3.
What are the key properties of 1-tert-butyl-5-(hydroxymethyl)pyrrolidin-2-one?
1-tert-butyl-5-(hydroxymethyl)pyrrolidin-2-one has a molecular weight of 171.24 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(hydroxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 14509069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).