tert-butyl 4-amino-4-(2-amino-2-oxoethyl)-2-methylpyrrolidine-1-carboxylate

C12H23N3O3 — CID 83851431

IUPACtert-butyl 4-amino-4-(2-amino-2-oxoethyl)-2-methylpyrrolidine-1-carboxylate
SMILESCC1CC(N)(CC(N)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H23N3O3/c1-8-5-12(14,6-9(13)16)7-15(8)10(17)18-11(2,3)4/h8H,5-7,14H2,1-4H3,(H2,13,16)
InChIKeyMJMGJKCRSBOCAH-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.59
Rot. Bonds2

About tert-butyl 4-amino-4-(2-amino-2-oxoethyl)-2-methylpyrrolidine-1-carboxylate

tert-butyl 4-amino-4-(2-amino-2-oxoethyl)-2-methylpyrrolidine-1-carboxylate (PubChem CID 83851431) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl 4-amino-4-(2-amino-2-oxoethyl)-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-4-(2-amino-2-oxoethyl)-2-methylpyrrolidine-1-carboxylate
PubChem CID83851431
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Nametert-butyl 4-amino-4-(2-amino-2-oxoethyl)-2-methylpyrrolidine-1-carboxylate
SMILESCC1CC(N)(CC(N)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H23N3O3/c1-8-5-12(14,6-9(13)16)7-15(8)10(17)18-11(2,3)4/h8H,5-7,14H2,1-4H3,(H2,13,16)
InChIKeyMJMGJKCRSBOCAH-UHFFFAOYSA-N
XLogP0.59
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4,4-difluoro-2-methylpyrrolidine-1-carboxylate;formic acid
CID 145420609
tert-butyl 4-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
CID 155970912
tert-butyl 2-(aminomethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 122411574
tert-butyl 4-(aminomethyl)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 83851170
tert-butyl 3-amino-3-(trifluoromethyl)azetidine-1-carboxylate
CID 50986404
tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate
CID 86683704
tert-butyl 4,4-ditert-butyl-2-methylpiperidine-1-carboxylate
CID 156630485
ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate
CID 162711929
tert-butyl 2-tert-butyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58395160
1-O-tert-butyl 3-O-methyl (3R,6S)-3,6-dimethylpiperidine-1,3-dicarboxylate
CID 91375400
tert-butyl 2-[(1-aminocyclopropyl)methyl]pyrrolidine-1-carboxylate
CID 84702069
1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-4-(2-amino-2-oxoethyl)-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-amino-4-(2-amino-2-oxoethyl)-2-methylpyrrolidine-1-carboxylate (CID 83851431) is tert-butyl 4-amino-4-(2-amino-2-oxoethyl)-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-4-(2-amino-2-oxoethyl)-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-amino-4-(2-amino-2-oxoethyl)-2-methylpyrrolidine-1-carboxylate is CC1CC(N)(CC(N)=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-amino-4-(2-amino-2-oxoethyl)-2-methylpyrrolidine-1-carboxylate?
The InChIKey is MJMGJKCRSBOCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-8-5-12(14,6-9(13)16)7-15(8)10(17)18-11(2,3)4/h8H,5-7,14H2,1-4H3,(H2,13,16).
What are the key properties of tert-butyl 4-amino-4-(2-amino-2-oxoethyl)-2-methylpyrrolidine-1-carboxylate?
tert-butyl 4-amino-4-(2-amino-2-oxoethyl)-2-methylpyrrolidine-1-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-4-(2-amino-2-oxoethyl)-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 83851431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).