tert-butyl 2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;propane

C13H25NO4 — CID 143193370

IUPACtert-butyl 2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;propane
SMILESCC(C)(C)OC(=O)N1C(=O)CCC1CO.CCC
InChIInChI=1S/C10H17NO4.C3H8/c1-10(2,3)15-9(14)11-7(6-12)4-5-8(11)13;1-3-2/h7,12H,4-6H2,1-3H3;3H2,1-2H3
InChIKeySHLKJQSTNJMIOR-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.32
Rot. Bonds1

About tert-butyl 2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;propane

tert-butyl 2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;propane (PubChem CID 143193370) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl 2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;propane.

Molecular Properties

Compound Nametert-butyl 2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;propane
PubChem CID143193370
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nametert-butyl 2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;propane
SMILESCC(C)(C)OC(=O)N1C(=O)CCC1CO.CCC
InChIInChI=1S/C10H17NO4.C3H8/c1-10(2,3)15-9(14)11-7(6-12)4-5-8(11)13;1-3-2/h7,12H,4-6H2,1-3H3;3H2,1-2H3
InChIKeySHLKJQSTNJMIOR-UHFFFAOYSA-N
XLogP2.32
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-(ethylperoxymethyl)-5-oxopyrrolidine-1-carboxylate
CID 89281797
tert-butyl (2R)-2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 124704515
tert-butyl 2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 14686213
tert-butyl 2-(dodecylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate
CID 71116020
tert-butyl (2S)-2-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]-5-oxopyrrolidine-1-carboxylate
CID 150069068
tert-butyl (2R)-2-methoxy-5-oxopyrrolidine-1-carboxylate
CID 99978734
tert-butyl 2-[(4-fluorophenoxy)methyl]-5-oxopyrrolidine-1-carboxylate
CID 54297030
tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane
CID 145264211
tert-butyl (5R)-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate
CID 126684515
tert-butyl (3R,5S)-5-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 22883709
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxopyrrolidine-1-carboxylate
CID 11762195
tert-butyl 2-[(4-bromo-2-chlorophenyl)methyl]-5-oxopyrrolidine-1-carboxylate
CID 118261018

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;propane?
The IUPAC name of tert-butyl 2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;propane (CID 143193370) is tert-butyl 2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;propane.
What is the SMILES notation for tert-butyl 2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;propane?
The canonical SMILES for tert-butyl 2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;propane is CC(C)(C)OC(=O)N1C(=O)CCC1CO.CCC.
What is the InChIKey of tert-butyl 2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;propane?
The InChIKey is SHLKJQSTNJMIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4.C3H8/c1-10(2,3)15-9(14)11-7(6-12)4-5-8(11)13;1-3-2/h7,12H,4-6H2,1-3H3;3H2,1-2H3.
What are the key properties of tert-butyl 2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;propane?
tert-butyl 2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;propane has a molecular weight of 259.35 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;propane is sourced from PubChem (CID 143193370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).