tert-butyl 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]butanoate

C13H23NO4 — CID 22387022

IUPACtert-butyl 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]butanoate
SMILESCCC(C(=O)OC(C)(C)C)N1CC(CO)CC1=O
InChIInChI=1S/C13H23NO4/c1-5-10(12(17)18-13(2,3)4)14-7-9(8-15)6-11(14)16/h9-10,15H,5-8H2,1-4H3
InChIKeyCBFZBADOAOIQME-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.95
Rot. Bonds4

About tert-butyl 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]butanoate

tert-butyl 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]butanoate (PubChem CID 22387022) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]butanoate
PubChem CID22387022
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nametert-butyl 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]butanoate
SMILESCCC(C(=O)OC(C)(C)C)N1CC(CO)CC1=O
InChIInChI=1S/C13H23NO4/c1-5-10(12(17)18-13(2,3)4)14-7-9(8-15)6-11(14)16/h9-10,15H,5-8H2,1-4H3
InChIKeyCBFZBADOAOIQME-UHFFFAOYSA-N
XLogP0.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]butanoate?
The IUPAC name of tert-butyl 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]butanoate (CID 22387022) is tert-butyl 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]butanoate.
What is the SMILES notation for tert-butyl 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]butanoate?
The canonical SMILES for tert-butyl 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]butanoate is CCC(C(=O)OC(C)(C)C)N1CC(CO)CC1=O.
What is the InChIKey of tert-butyl 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]butanoate?
The InChIKey is CBFZBADOAOIQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-10(12(17)18-13(2,3)4)14-7-9(8-15)6-11(14)16/h9-10,15H,5-8H2,1-4H3.
What are the key properties of tert-butyl 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]butanoate?
tert-butyl 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]butanoate has a molecular weight of 257.33 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]butanoate is sourced from PubChem (CID 22387022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).