2-tert-butyl-1-(3-hydroxypyrrolidin-1-yl)pentan-1-one

C13H25NO2 — CID 143855393

IUPAC2-tert-butyl-1-(3-hydroxypyrrolidin-1-yl)pentan-1-one
SMILESCCCC(C(=O)N1CCC(O)C1)C(C)(C)C
InChIInChI=1S/C13H25NO2/c1-5-6-11(13(2,3)4)12(16)14-8-7-10(15)9-14/h10-11,15H,5-9H2,1-4H3
InChIKeyPBZUJHQASUZXCW-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.04
Rot. Bonds3

About 2-tert-butyl-1-(3-hydroxypyrrolidin-1-yl)pentan-1-one

2-tert-butyl-1-(3-hydroxypyrrolidin-1-yl)pentan-1-one (PubChem CID 143855393) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-tert-butyl-1-(3-hydroxypyrrolidin-1-yl)pentan-1-one.

Molecular Properties

Compound Name2-tert-butyl-1-(3-hydroxypyrrolidin-1-yl)pentan-1-one
PubChem CID143855393
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name2-tert-butyl-1-(3-hydroxypyrrolidin-1-yl)pentan-1-one
SMILESCCCC(C(=O)N1CCC(O)C1)C(C)(C)C
InChIInChI=1S/C13H25NO2/c1-5-6-11(13(2,3)4)12(16)14-8-7-10(15)9-14/h10-11,15H,5-9H2,1-4H3
InChIKeyPBZUJHQASUZXCW-UHFFFAOYSA-N
XLogP2.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(3-hydroxypyrrolidin-1-yl)pentan-1-one?
The IUPAC name of 2-tert-butyl-1-(3-hydroxypyrrolidin-1-yl)pentan-1-one (CID 143855393) is 2-tert-butyl-1-(3-hydroxypyrrolidin-1-yl)pentan-1-one.
What is the SMILES notation for 2-tert-butyl-1-(3-hydroxypyrrolidin-1-yl)pentan-1-one?
The canonical SMILES for 2-tert-butyl-1-(3-hydroxypyrrolidin-1-yl)pentan-1-one is CCCC(C(=O)N1CCC(O)C1)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1-(3-hydroxypyrrolidin-1-yl)pentan-1-one?
The InChIKey is PBZUJHQASUZXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-5-6-11(13(2,3)4)12(16)14-8-7-10(15)9-14/h10-11,15H,5-9H2,1-4H3.
What are the key properties of 2-tert-butyl-1-(3-hydroxypyrrolidin-1-yl)pentan-1-one?
2-tert-butyl-1-(3-hydroxypyrrolidin-1-yl)pentan-1-one has a molecular weight of 227.35 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(3-hydroxypyrrolidin-1-yl)pentan-1-one is sourced from PubChem (CID 143855393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).