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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Related Compounds

tert-butyl (2R)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)butanoate
CID 168707725
1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carbothioic S-acid
CID 59256860
tert-butyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]pentanoate
CID 168658834
(2R)-2-[(4R)-4-(2,2-dimethylpropyl)-2-oxopyrrolidin-1-yl]butanamide
CID 135828034
tert-butyl 2-[2-oxo-4-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]butanoate
CID 23531083
propan-2-yl (2S)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]butanoate
CID 171485829
(2S)-5-ethoxy-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid
CID 168661674
1-(3,3-dimethylbutan-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 104830094
(3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 168674692
3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]pentanoic acid
CID 168661652
ethyl 1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-7-oxoazepane-4-carboxylate
CID 23545594
(2S)-2-[(4R)-4-(2,2-dideuteriopropyl)-2-oxopyrrolidin-1-yl]butanamide
CID 122551749

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).