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

C11H22N2O3 — CID 96551969

IUPACtert-butyl (3S)-3-(2-aminoethoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](OCCN)C1
InChIInChI=1S/C11H22N2O3/c1-11(2,3)16-10(14)13-6-4-9(8-13)15-7-5-12/h9H,4-8,12H2,1-3H3/t9-/m0/s1
InChIKeyHRCRMZLOUHPHLT-VIFPVBQESA-N
MW230.31 g/mol
LogP0.97
Rot. Bonds3

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

tert-butyl (3S)-3-(2-aminoethoxy)pyrrolidine-1-carboxylate (PubChem CID 96551969) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2-aminoethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2-aminoethoxy)pyrrolidine-1-carboxylate
PubChem CID96551969
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Nametert-butyl (3S)-3-(2-aminoethoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](OCCN)C1
InChIInChI=1S/C11H22N2O3/c1-11(2,3)16-10(14)13-6-4-9(8-13)15-7-5-12/h9H,4-8,12H2,1-3H3/t9-/m0/s1
InChIKeyHRCRMZLOUHPHLT-VIFPVBQESA-N
XLogP0.97
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(2-aminoethoxy)piperidine-1-carboxylate
CID 66563853
tert-butyl (3S)-3-(iodomethoxy)pyrrolidine-1-carboxylate
CID 143226936
tert-butyl (3S)-3-(2-cyanoethoxy)pyrrolidine-1-carboxylate
CID 86630776
tert-butyl 3-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolidine-1-carboxylate
CID 123921751
tert-butyl (3R)-3-(2-hydroxy-2-methylpropoxy)pyrrolidine-1-carboxylate
CID 70848392
tert-butyl (3R)-3-(5-oxopentoxy)pyrrolidine-1-carboxylate
CID 146427934
tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane
CID 145330639
tert-butyl 3-(2-oxo-2-pyrrolidin-1-ylethoxy)pyrrolidine-1-carboxylate
CID 71755445
tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate
CID 146427923
tert-butyl 3-(ethylcarbamoyloxy)pyrrolidine-1-carboxylate
CID 77402680
tert-butyl (3R)-3-acetyloxypyrrolidine-1-carboxylate
CID 13466617
tert-butyl 3-[2-(dibenzylamino)ethoxy]pyrrolidine-1-carboxylate
CID 178134938

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2-aminoethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(2-aminoethoxy)pyrrolidine-1-carboxylate (CID 96551969) is tert-butyl (3S)-3-(2-aminoethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(2-aminoethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(2-aminoethoxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](OCCN)C1.
What is the InChIKey of tert-butyl (3S)-3-(2-aminoethoxy)pyrrolidine-1-carboxylate?
The InChIKey is HRCRMZLOUHPHLT-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22N2O3/c1-11(2,3)16-10(14)13-6-4-9(8-13)15-7-5-12/h9H,4-8,12H2,1-3H3/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(2-aminoethoxy)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(2-aminoethoxy)pyrrolidine-1-carboxylate has a molecular weight of 230.31 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2-aminoethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 96551969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).