tert-butyl (3R)-3-[[[(2S)-2-amino-3-methylbutanoyl]-ethylamino]methyl]pyrrolidine-1-carboxylate

C17H33N3O3 — CID 96552220

IUPACtert-butyl (3R)-3-[[[(2S)-2-amino-3-methylbutanoyl]-ethylamino]methyl]pyrrolidine-1-carboxylate
SMILESCCN(C[C@H]1CCN(C(=O)OC(C)(C)C)C1)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C17H33N3O3/c1-7-19(15(21)14(18)12(2)3)10-13-8-9-20(11-13)16(22)23-17(4,5)6/h12-14H,7-11,18H2,1-6H3/t13-,14+/m1/s1
InChIKeyFMYJTGUXBQSUGR-KGLIPLIRSA-N
MW327.47 g/mol
LogP2.08
Rot. Bonds5

About tert-butyl (3R)-3-[[[(2S)-2-amino-3-methylbutanoyl]-ethylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[[(2S)-2-amino-3-methylbutanoyl]-ethylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 96552220) has the molecular formula C17H33N3O3 and a molecular weight of 327.47 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[[(2S)-2-amino-3-methylbutanoyl]-ethylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[[(2S)-2-amino-3-methylbutanoyl]-ethylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID96552220
Molecular FormulaC17H33N3O3
Molecular Weight327.47 g/mol
Exact Mass327.25
IUPAC Nametert-butyl (3R)-3-[[[(2S)-2-amino-3-methylbutanoyl]-ethylamino]methyl]pyrrolidine-1-carboxylate
SMILESCCN(C[C@H]1CCN(C(=O)OC(C)(C)C)C1)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C17H33N3O3/c1-7-19(15(21)14(18)12(2)3)10-13-8-9-20(11-13)16(22)23-17(4,5)6/h12-14H,7-11,18H2,1-6H3/t13-,14+/m1/s1
InChIKeyFMYJTGUXBQSUGR-KGLIPLIRSA-N
XLogP2.08
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 96552212
tert-butyl 3-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564169
tert-butyl 3-[[(2-amino-3-methylbutanoyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 77143658
tert-butyl 3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate
CID 66564211
tert-butyl (3S)-3-[[(2-aminoacetyl)-ethylamino]methyl]pyrrolidine-1-carboxylate
CID 96552056
benzyl 3-[[(2-amino-3-methylbutanoyl)-ethylamino]methyl]pyrrolidine-1-carboxylate
CID 77143799
tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 96552158
tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate
CID 96552237
tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 96552182
tert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]methyl]-N-ethylcarbamate
CID 66566359
tert-butyl 3-[[hydroxy(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 105488235
tert-butyl 3-[[(2-aminoacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66563919

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[[(2S)-2-amino-3-methylbutanoyl]-ethylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[[(2S)-2-amino-3-methylbutanoyl]-ethylamino]methyl]pyrrolidine-1-carboxylate (CID 96552220) is tert-butyl (3R)-3-[[[(2S)-2-amino-3-methylbutanoyl]-ethylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[[(2S)-2-amino-3-methylbutanoyl]-ethylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[[(2S)-2-amino-3-methylbutanoyl]-ethylamino]methyl]pyrrolidine-1-carboxylate is CCN(C[C@H]1CCN(C(=O)OC(C)(C)C)C1)C(=O)[C@@H](N)C(C)C.
What is the InChIKey of tert-butyl (3R)-3-[[[(2S)-2-amino-3-methylbutanoyl]-ethylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is FMYJTGUXBQSUGR-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H33N3O3/c1-7-19(15(21)14(18)12(2)3)10-13-8-9-20(11-13)16(22)23-17(4,5)6/h12-14H,7-11,18H2,1-6H3/t13-,14+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[[(2S)-2-amino-3-methylbutanoyl]-ethylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[[(2S)-2-amino-3-methylbutanoyl]-ethylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 327.47 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[[(2S)-2-amino-3-methylbutanoyl]-ethylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 96552220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).