1-O-tert-butyl 2-O-methyl (2S,4R)-4-methanidylpyrrolidine-1,2-dicarboxylate;carbanide;yttrium

C13H23NO4Y-2 — CID 59623801

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-methanidylpyrrolidine-1,2-dicarboxylate;carbanide;yttrium
SMILES[CH2-][C@@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1.[CH3-].[Y]
InChIInChI=1S/C12H20NO4.CH3.Y/c1-8-6-9(10(14)16-5)13(7-8)11(15)17-12(2,3)4;;/h8-9H,1,6-7H2,2-5H3;1H3;/q2*-1;/t8-,9+;;/m1../s1
InChIKeyLSRZZPDBSBEIJH-BPRGXCPLSA-N
MW346.24 g/mol
LogP2.07
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-methanidylpyrrolidine-1,2-dicarboxylate;carbanide;yttrium

1-O-tert-butyl 2-O-methyl (2S,4R)-4-methanidylpyrrolidine-1,2-dicarboxylate;carbanide;yttrium (PubChem CID 59623801) has the molecular formula C13H23NO4Y-2 and a molecular weight of 346.24 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-methanidylpyrrolidine-1,2-dicarboxylate;carbanide;yttrium.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-methanidylpyrrolidine-1,2-dicarboxylate;carbanide;yttrium
PubChem CID59623801
Molecular FormulaC13H23NO4Y-2
Molecular Weight346.24 g/mol
Exact Mass346.07
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-methanidylpyrrolidine-1,2-dicarboxylate;carbanide;yttrium
SMILES[CH2-][C@@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1.[CH3-].[Y]
InChIInChI=1S/C12H20NO4.CH3.Y/c1-8-6-9(10(14)16-5)13(7-8)11(15)17-12(2,3)4;;/h8-9H,1,6-7H2,2-5H3;1H3;/q2*-1;/t8-,9+;;/m1../s1
InChIKeyLSRZZPDBSBEIJH-BPRGXCPLSA-N
XLogP2.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium chloride
CID 86586343
1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate
CID 85446642
[(3S,5R)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium
CID 7200859
1-O-tert-butyl 2-O-methyl (2R,4R)-4-aminopyrrolidine-1,2-dicarboxylate
CID 7128407
1-O-tert-butyl 2-O-methyl (2S,4S)-4-iodopyrrolidine-1,2-dicarboxylate
CID 11002744
1-O-tert-butyl 2-O-methyl (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 155904207
1-O-tert-butyl 2-O-methyl (2S,4R)-4-propan-2-ylpyrrolidine-1,2-dicarboxylate
CID 169194304
1-O-tert-butyl 2-O-methyl 4-(2-aminoethyl)pyrrolidine-1,2-dicarboxylate
CID 118308470
1-O-tert-butyl 2-O-methyl (2R,4R)-4-isocyanopyrrolidine-1,2-dicarboxylate
CID 146155213
1-O-tert-butyl 2-O-methyl (2S,4R)-4-acetyloxypyrrolidine-1,2-dicarboxylate
CID 15222303

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-methanidylpyrrolidine-1,2-dicarboxylate;carbanide;yttrium?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-methanidylpyrrolidine-1,2-dicarboxylate;carbanide;yttrium (CID 59623801) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-methanidylpyrrolidine-1,2-dicarboxylate;carbanide;yttrium.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-methanidylpyrrolidine-1,2-dicarboxylate;carbanide;yttrium?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-methanidylpyrrolidine-1,2-dicarboxylate;carbanide;yttrium is [CH2-][C@@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1.[CH3-].[Y].
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-methanidylpyrrolidine-1,2-dicarboxylate;carbanide;yttrium?
The InChIKey is LSRZZPDBSBEIJH-BPRGXCPLSA-N. The full InChI is InChI=1S/C12H20NO4.CH3.Y/c1-8-6-9(10(14)16-5)13(7-8)11(15)17-12(2,3)4;;/h8-9H,1,6-7H2,2-5H3;1H3;/q2*-1;/t8-,9+;;/m1../s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-methanidylpyrrolidine-1,2-dicarboxylate;carbanide;yttrium?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-methanidylpyrrolidine-1,2-dicarboxylate;carbanide;yttrium has a molecular weight of 346.24 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-methanidylpyrrolidine-1,2-dicarboxylate;carbanide;yttrium is sourced from PubChem (CID 59623801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).