methyl (2S)-1-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyrrolidine-2-carboxylate

C11H20N2O3 — CID 177284759

IUPACmethyl (2S)-1-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyrrolidine-2-carboxylate
SMILES[H]/N=C(\OC(C)(C)C)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C11H20N2O3/c1-11(2,3)16-10(12)13-7-5-6-8(13)9(14)15-4/h8,12H,5-7H2,1-4H3/b12-10-/t8-/m0/s1
InChIKeyZVCDRHYAHGSOQD-UGFBRPNYSA-N
MW228.29 g/mol
LogP1.37
Rot. Bonds1

About methyl (2S)-1-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyrrolidine-2-carboxylate (PubChem CID 177284759) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl (2S)-1-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyrrolidine-2-carboxylate
PubChem CID177284759
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Namemethyl (2S)-1-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyrrolidine-2-carboxylate
SMILES[H]/N=C(\OC(C)(C)C)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C11H20N2O3/c1-11(2,3)16-10(12)13-7-5-6-8(13)9(14)15-4/h8,12H,5-7H2,1-4H3/b12-10-/t8-/m0/s1
InChIKeyZVCDRHYAHGSOQD-UGFBRPNYSA-N
XLogP1.37
TPSA62.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 144826606
methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 18928254
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 139066167
methyl 1-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxylate
CID 112603577
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 13299703
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]azanium
CID 23254328
tert-butyl (2R)-1-[3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate
CID 10970609
methyl (2S)-1-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 129101666
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
methyl 1-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 73191266

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyrrolidine-2-carboxylate (CID 177284759) is methyl (2S)-1-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyrrolidine-2-carboxylate is [H]/N=C(\OC(C)(C)C)N1CCC[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S)-1-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyrrolidine-2-carboxylate?
The InChIKey is ZVCDRHYAHGSOQD-UGFBRPNYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-11(2,3)16-10(12)13-7-5-6-8(13)9(14)15-4/h8,12H,5-7H2,1-4H3/b12-10-/t8-/m0/s1.
What are the key properties of methyl (2S)-1-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyrrolidine-2-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 177284759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).