tert-butyl 3-(aminomethyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate

C11H22N2O3 — CID 82662964

IUPACtert-butyl 3-(aminomethyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN)(CO)C1
InChIInChI=1S/C11H22N2O3/c1-10(2,3)16-9(15)13-5-4-11(6-12,7-13)8-14/h14H,4-8,12H2,1-3H3
InChIKeyZIMZBHFBILQMNT-UHFFFAOYSA-N
MW230.31 g/mol
LogP0.56
Rot. Bonds2

About tert-butyl 3-(aminomethyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl 3-(aminomethyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 82662964) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(aminomethyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID82662964
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Nametert-butyl 3-(aminomethyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN)(CO)C1
InChIInChI=1S/C11H22N2O3/c1-10(2,3)16-9(15)13-5-4-11(6-12,7-13)8-14/h14H,4-8,12H2,1-3H3
InChIKeyZIMZBHFBILQMNT-UHFFFAOYSA-N
XLogP0.56
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(aminomethyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(aminomethyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 82662964) is tert-butyl 3-(aminomethyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(aminomethyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(aminomethyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN)(CO)C1.
What is the InChIKey of tert-butyl 3-(aminomethyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is ZIMZBHFBILQMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-10(2,3)16-9(15)13-5-4-11(6-12,7-13)8-14/h14H,4-8,12H2,1-3H3.
What are the key properties of tert-butyl 3-(aminomethyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(aminomethyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 230.31 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(aminomethyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 82662964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).