tert-butyl 2-(hydroxymethyl)-3,5-dimethylpyrrolidine-1-carboxylate

C12H23NO3 — CID 21100500

IUPACtert-butyl 2-(hydroxymethyl)-3,5-dimethylpyrrolidine-1-carboxylate
SMILESCC1CC(C)N(C(=O)OC(C)(C)C)C1CO
InChIInChI=1S/C12H23NO3/c1-8-6-9(2)13(10(8)7-14)11(15)16-12(3,4)5/h8-10,14H,6-7H2,1-5H3
InChIKeyVIIAPZGOCDQYBJ-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.01
Rot. Bonds1

About tert-butyl 2-(hydroxymethyl)-3,5-dimethylpyrrolidine-1-carboxylate

tert-butyl 2-(hydroxymethyl)-3,5-dimethylpyrrolidine-1-carboxylate (PubChem CID 21100500) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl 2-(hydroxymethyl)-3,5-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(hydroxymethyl)-3,5-dimethylpyrrolidine-1-carboxylate
PubChem CID21100500
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl 2-(hydroxymethyl)-3,5-dimethylpyrrolidine-1-carboxylate
SMILESCC1CC(C)N(C(=O)OC(C)(C)C)C1CO
InChIInChI=1S/C12H23NO3/c1-8-6-9(2)13(10(8)7-14)11(15)16-12(3,4)5/h8-10,14H,6-7H2,1-5H3
InChIKeyVIIAPZGOCDQYBJ-UHFFFAOYSA-N
XLogP2.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(hydroxymethyl)-3,5-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(hydroxymethyl)-3,5-dimethylpyrrolidine-1-carboxylate (CID 21100500) is tert-butyl 2-(hydroxymethyl)-3,5-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(hydroxymethyl)-3,5-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(hydroxymethyl)-3,5-dimethylpyrrolidine-1-carboxylate is CC1CC(C)N(C(=O)OC(C)(C)C)C1CO.
What is the InChIKey of tert-butyl 2-(hydroxymethyl)-3,5-dimethylpyrrolidine-1-carboxylate?
The InChIKey is VIIAPZGOCDQYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-8-6-9(2)13(10(8)7-14)11(15)16-12(3,4)5/h8-10,14H,6-7H2,1-5H3.
What are the key properties of tert-butyl 2-(hydroxymethyl)-3,5-dimethylpyrrolidine-1-carboxylate?
tert-butyl 2-(hydroxymethyl)-3,5-dimethylpyrrolidine-1-carboxylate has a molecular weight of 229.32 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(hydroxymethyl)-3,5-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 21100500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).