tert-butyl 3-[[(2S)-2-aminopropanoyl]-methylamino]pyrrolidine-1-carboxylate

C13H25N3O3 — CID 66564091

IUPACtert-butyl 3-[[(2S)-2-aminopropanoyl]-methylamino]pyrrolidine-1-carboxylate
SMILESC[C@H](N)C(=O)N(C)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H25N3O3/c1-9(14)11(17)15(5)10-6-7-16(8-10)12(18)19-13(2,3)4/h9-10H,6-8,14H2,1-5H3/t9-,10?/m0/s1
InChIKeySTZHUWMHSRLZJC-RGURZIINSA-N
MW271.36 g/mol
LogP0.80
Rot. Bonds2

About tert-butyl 3-[[(2S)-2-aminopropanoyl]-methylamino]pyrrolidine-1-carboxylate

tert-butyl 3-[[(2S)-2-aminopropanoyl]-methylamino]pyrrolidine-1-carboxylate (PubChem CID 66564091) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl 3-[[(2S)-2-aminopropanoyl]-methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(2S)-2-aminopropanoyl]-methylamino]pyrrolidine-1-carboxylate
PubChem CID66564091
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Nametert-butyl 3-[[(2S)-2-aminopropanoyl]-methylamino]pyrrolidine-1-carboxylate
SMILESC[C@H](N)C(=O)N(C)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H25N3O3/c1-9(14)11(17)15(5)10-6-7-16(8-10)12(18)19-13(2,3)4/h9-10H,6-8,14H2,1-5H3/t9-,10?/m0/s1
InChIKeySTZHUWMHSRLZJC-RGURZIINSA-N
XLogP0.80
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-[[(2S)-2-aminopropanoyl]-methylamino]piperidine-1-carboxylate
CID 66564098
tert-butyl 3-[carbamoyl(methyl)amino]pyrrolidine-1-carboxylate
CID 66758447
methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamic acid
CID 77225686
tert-butyl 3-[formyl(methyl)amino]pyrrolidine-1-carboxylate
CID 173143855
tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 96552158
tert-butyl 4-[2-aminopropanoyl(ethyl)amino]piperidine-1-carboxylate
CID 77143621
tert-butyl (3R)-3-[methyl(2-methylpropyl)amino]pyrrolidine-1-carboxylate
CID 68999630
tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 96552182
tert-butyl 3-(1-amino-2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 24730213
methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamic acid
CID 68880080
tert-butyl (3R)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate
CID 96552198
tert-butyl 3-[carbonochloridoyl(methyl)amino]piperidine-1-carboxylate
CID 155390564

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S)-2-aminopropanoyl]-methylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(2S)-2-aminopropanoyl]-methylamino]pyrrolidine-1-carboxylate (CID 66564091) is tert-butyl 3-[[(2S)-2-aminopropanoyl]-methylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(2S)-2-aminopropanoyl]-methylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(2S)-2-aminopropanoyl]-methylamino]pyrrolidine-1-carboxylate is C[C@H](N)C(=O)N(C)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[(2S)-2-aminopropanoyl]-methylamino]pyrrolidine-1-carboxylate?
The InChIKey is STZHUWMHSRLZJC-RGURZIINSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-9(14)11(17)15(5)10-6-7-16(8-10)12(18)19-13(2,3)4/h9-10H,6-8,14H2,1-5H3/t9-,10?/m0/s1.
What are the key properties of tert-butyl 3-[[(2S)-2-aminopropanoyl]-methylamino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[(2S)-2-aminopropanoyl]-methylamino]pyrrolidine-1-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2S)-2-aminopropanoyl]-methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66564091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).