tert-butyl (3S)-3-(2-aminoethyl)pyrrolidine-1-carboxylate

C11H22N2O2 — CID 11031219

IUPACtert-butyl (3S)-3-(2-aminoethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CCN)C1
InChIInChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-7-5-9(8-13)4-6-12/h9H,4-8,12H2,1-3H3/t9-/m0/s1
InChIKeyJHHBMDKAYOQBBB-VIFPVBQESA-N
MW214.31 g/mol
LogP1.59
Rot. Bonds2

About tert-butyl (3S)-3-(2-aminoethyl)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(2-aminoethyl)pyrrolidine-1-carboxylate (PubChem CID 11031219) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2-aminoethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2-aminoethyl)pyrrolidine-1-carboxylate
PubChem CID11031219
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Nametert-butyl (3S)-3-(2-aminoethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CCN)C1
InChIInChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-7-5-9(8-13)4-6-12/h9H,4-8,12H2,1-3H3/t9-/m0/s1
InChIKeyJHHBMDKAYOQBBB-VIFPVBQESA-N
XLogP1.59
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2-aminoethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(2-aminoethyl)pyrrolidine-1-carboxylate (CID 11031219) is tert-butyl (3S)-3-(2-aminoethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(2-aminoethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(2-aminoethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](CCN)C1.
What is the InChIKey of tert-butyl (3S)-3-(2-aminoethyl)pyrrolidine-1-carboxylate?
The InChIKey is JHHBMDKAYOQBBB-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-7-5-9(8-13)4-6-12/h9H,4-8,12H2,1-3H3/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(2-aminoethyl)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(2-aminoethyl)pyrrolidine-1-carboxylate has a molecular weight of 214.31 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2-aminoethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11031219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).