1-O-tert-butyl 4-O-ethyl 2-O-methyl 5-oxopiperidine-1,2,4-tricarboxylate;1-O-tert-butyl 5-O-ethyl 2-O-methyl 4-oxopiperidine-1,2,5-tricarboxylate

C30H46N2O14 — CID 159296634

IUPAC1-O-tert-butyl 4-O-ethyl 2-O-methyl 5-oxopiperidine-1,2,4-tricarboxylate;1-O-tert-butyl 5-O-ethyl 2-O-methyl 4-oxopiperidine-1,2,5-tricarboxylate
SMILESCCOC(=O)C1CC(C(=O)OC)N(C(=O)OC(C)(C)C)CC1=O.CCOC(=O)C1CN(C(=O)OC(C)(C)C)C(C(=O)OC)CC1=O
InChIInChI=1S/2C15H23NO7/c1-6-22-12(18)9-8-16(14(20)23-15(2,3)4)10(7-11(9)17)13(19)21-5;1-6-22-12(18)9-7-10(13(19)21-5)16(8-11(9)17)14(20)23-15(2,3)4/h2*9-10H,6-8H2,1-5H3
InChIKeyLAUOAUPCLNQPJX-UHFFFAOYSA-N
MW658.70 g/mol
LogP1.83
Rot. Bonds6

About 1-O-tert-butyl 4-O-ethyl 2-O-methyl 5-oxopiperidine-1,2,4-tricarboxylate;1-O-tert-butyl 5-O-ethyl 2-O-methyl 4-oxopiperidine-1,2,5-tricarboxylate

1-O-tert-butyl 4-O-ethyl 2-O-methyl 5-oxopiperidine-1,2,4-tricarboxylate;1-O-tert-butyl 5-O-ethyl 2-O-methyl 4-oxopiperidine-1,2,5-tricarboxylate (PubChem CID 159296634) has the molecular formula C30H46N2O14 and a molecular weight of 658.70 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 2-O-methyl 5-oxopiperidine-1,2,4-tricarboxylate;1-O-tert-butyl 5-O-ethyl 2-O-methyl 4-oxopiperidine-1,2,5-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 2-O-methyl 5-oxopiperidine-1,2,4-tricarboxylate;1-O-tert-butyl 5-O-ethyl 2-O-methyl 4-oxopiperidine-1,2,5-tricarboxylate
PubChem CID159296634
Molecular FormulaC30H46N2O14
Molecular Weight658.70 g/mol
Exact Mass658.29
IUPAC Name1-O-tert-butyl 4-O-ethyl 2-O-methyl 5-oxopiperidine-1,2,4-tricarboxylate;1-O-tert-butyl 5-O-ethyl 2-O-methyl 4-oxopiperidine-1,2,5-tricarboxylate
SMILESCCOC(=O)C1CC(C(=O)OC)N(C(=O)OC(C)(C)C)CC1=O.CCOC(=O)C1CN(C(=O)OC(C)(C)C)C(C(=O)OC)CC1=O
InChIInChI=1S/2C15H23NO7/c1-6-22-12(18)9-8-16(14(20)23-15(2,3)4)10(7-11(9)17)13(19)21-5;1-6-22-12(18)9-7-10(13(19)21-5)16(8-11(9)17)14(20)23-15(2,3)4/h2*9-10H,6-8H2,1-5H3
InChIKeyLAUOAUPCLNQPJX-UHFFFAOYSA-N
XLogP1.83
TPSA198.42 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.70
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-O-tert-butyl 3-O-ethyl 6-acetyl-4-oxopiperidine-1,3-dicarboxylate
CID 121442861
1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate
CID 85446642
1-O-tert-butyl 2-O-methyl (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2R)-4-oxopyrrolidine-1,2-dicarboxylate
CID 157459598
1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 157459599
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318
1-O-tert-butyl 2-O-methyl (2R,4R)-4-aminopyrrolidine-1,2-dicarboxylate
CID 7128407
[(3S,5R)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium
CID 7200859
[(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium chloride
CID 86586343
1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate
CID 171733199
1-O-tert-butyl 2-O-methyl (2S,4R)-4-methanidylpyrrolidine-1,2-dicarboxylate;carbanide;yttrium
CID 59623801
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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 2-O-methyl 5-oxopiperidine-1,2,4-tricarboxylate;1-O-tert-butyl 5-O-ethyl 2-O-methyl 4-oxopiperidine-1,2,5-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 2-O-methyl 5-oxopiperidine-1,2,4-tricarboxylate;1-O-tert-butyl 5-O-ethyl 2-O-methyl 4-oxopiperidine-1,2,5-tricarboxylate (CID 159296634) is 1-O-tert-butyl 4-O-ethyl 2-O-methyl 5-oxopiperidine-1,2,4-tricarboxylate;1-O-tert-butyl 5-O-ethyl 2-O-methyl 4-oxopiperidine-1,2,5-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 2-O-methyl 5-oxopiperidine-1,2,4-tricarboxylate;1-O-tert-butyl 5-O-ethyl 2-O-methyl 4-oxopiperidine-1,2,5-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 2-O-methyl 5-oxopiperidine-1,2,4-tricarboxylate;1-O-tert-butyl 5-O-ethyl 2-O-methyl 4-oxopiperidine-1,2,5-tricarboxylate is CCOC(=O)C1CC(C(=O)OC)N(C(=O)OC(C)(C)C)CC1=O.CCOC(=O)C1CN(C(=O)OC(C)(C)C)C(C(=O)OC)CC1=O.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 2-O-methyl 5-oxopiperidine-1,2,4-tricarboxylate;1-O-tert-butyl 5-O-ethyl 2-O-methyl 4-oxopiperidine-1,2,5-tricarboxylate?
The InChIKey is LAUOAUPCLNQPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H23NO7/c1-6-22-12(18)9-8-16(14(20)23-15(2,3)4)10(7-11(9)17)13(19)21-5;1-6-22-12(18)9-7-10(13(19)21-5)16(8-11(9)17)14(20)23-15(2,3)4/h2*9-10H,6-8H2,1-5H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 2-O-methyl 5-oxopiperidine-1,2,4-tricarboxylate;1-O-tert-butyl 5-O-ethyl 2-O-methyl 4-oxopiperidine-1,2,5-tricarboxylate?
1-O-tert-butyl 4-O-ethyl 2-O-methyl 5-oxopiperidine-1,2,4-tricarboxylate;1-O-tert-butyl 5-O-ethyl 2-O-methyl 4-oxopiperidine-1,2,5-tricarboxylate has a molecular weight of 658.70 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 2-O-methyl 5-oxopiperidine-1,2,4-tricarboxylate;1-O-tert-butyl 5-O-ethyl 2-O-methyl 4-oxopiperidine-1,2,5-tricarboxylate is sourced from PubChem (CID 159296634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).