1-O-tert-butyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid

C41H64N4O12 — CID 159954341

IUPAC1-O-tert-butyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid
SMILESC.CC1CC(C(=O)O)CCN1C(=O)OC(C)(C)C.COC(=O)C1CCN(C(=O)OC(C)(C)C)C(C)C1.COC(=O)c1ccnc(C)c1.Cc1cc(C(=O)O)ccn1
InChIInChI=1S/C13H23NO4.C12H21NO4.C8H9NO2.C7H7NO2.CH4/c1-9-8-10(11(15)17-5)6-7-14(9)12(16)18-13(2,3)4;1-8-7-9(10(14)15)5-6-13(8)11(16)17-12(2,3)4;1-6-5-7(3-4-9-6)8(10)11-2;1-5-4-6(7(9)10)2-3-8-5;/h9-10H,6-8H2,1-5H3;8-9H,5-7H2,1-4H3,(H,14,15);3-5H,1-2H3;2-4H,1H3,(H,9,10);1H4
InChIKeyOCNDHHXSIMQYPN-UHFFFAOYSA-N
MW804.98 g/mol
LogP7.20
Rot. Bonds4

About 1-O-tert-butyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid

1-O-tert-butyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid (PubChem CID 159954341) has the molecular formula C41H64N4O12 and a molecular weight of 804.98 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid
PubChem CID159954341
Molecular FormulaC41H64N4O12
Molecular Weight804.98 g/mol
Exact Mass804.45
IUPAC Name1-O-tert-butyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid
SMILESC.CC1CC(C(=O)O)CCN1C(=O)OC(C)(C)C.COC(=O)C1CCN(C(=O)OC(C)(C)C)C(C)C1.COC(=O)c1ccnc(C)c1.Cc1cc(C(=O)O)ccn1
InChIInChI=1S/C13H23NO4.C12H21NO4.C8H9NO2.C7H7NO2.CH4/c1-9-8-10(11(15)17-5)6-7-14(9)12(16)18-13(2,3)4;1-8-7-9(10(14)15)5-6-13(8)11(16)17-12(2,3)4;1-6-5-7(3-4-9-6)8(10)11-2;1-5-4-6(7(9)10)2-3-8-5;/h9-10H,6-8H2,1-5H3;8-9H,5-7H2,1-4H3,(H,14,15);3-5H,1-2H3;2-4H,1H3,(H,9,10);1H4
InChIKeyOCNDHHXSIMQYPN-UHFFFAOYSA-N
XLogP7.20
TPSA212.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.98
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[2-[3,5-Dioxo-4-(pyridine-4-carbonyloxymethyl)piperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methyl pyridine-4-carboxylate
CID 13532785
methyl 2-[(E)-2-[3,5,6-tris[(E)-2-(4-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-4-carboxylate
CID 21746148
Methyl 2-[2-[3,5,6-tris[2-(4-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-4-carboxylate
CID 54127019
3',4',5',6'-tetrahydro-2'H-[3,4']bipyridinyl-4,1'-dicarboxylic acid 1'-t-butyl ester 4-methyl ester
CID 58442838
3-[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl pyridine-4-carboxylate
CID 59865072
5'-[(Tert-butoxycarbonyl-ethyl-amino)-methyl]-4'-methyl-[2,3']bipyridinyl-4-carboxylic acid methyl ester
CID 67286052
Methyl 2-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]pyridine-4-carboxylate
CID 67286929
2-({[(Tert-butoxy)carbonyl]({[2 (dimethylamino)ethyl](ethyl)carbamoyl}methyl)amino}methyl)pyridine-4-carboxylic acid
CID 90093726
2-[[4-[Benzyl(cyclopropyl)amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid
CID 90374973
Ethyl 2-[[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate
CID 90375052
2-[[[4-[(Dimethylamino)methyl]cyclohexyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid
CID 90375095
Ethyl 2-[[5-hydroxypentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate
CID 90375100

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid (CID 159954341) is 1-O-tert-butyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid is C.CC1CC(C(=O)O)CCN1C(=O)OC(C)(C)C.COC(=O)C1CCN(C(=O)OC(C)(C)C)C(C)C1.COC(=O)c1ccnc(C)c1.Cc1cc(C(=O)O)ccn1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid?
The InChIKey is OCNDHHXSIMQYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4.C12H21NO4.C8H9NO2.C7H7NO2.CH4/c1-9-8-10(11(15)17-5)6-7-14(9)12(16)18-13(2,3)4;1-8-7-9(10(14)15)5-6-13(8)11(16)17-12(2,3)4;1-6-5-7(3-4-9-6)8(10)11-2;1-5-4-6(7(9)10)2-3-8-5;/h9-10H,6-8H2,1-5H3;8-9H,5-7H2,1-4H3,(H,14,15);3-5H,1-2H3;2-4H,1H3,(H,9,10);1H4.
What are the key properties of 1-O-tert-butyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid?
1-O-tert-butyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid has a molecular weight of 804.98 g/mol, XLogP of 7.20, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid is sourced from PubChem (CID 159954341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).