2-cyclohexyl-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-cyclohexylpiperidine-1,4-dicarboxylate

C29H48N2O8 — CID 159264008

IUPAC2-cyclohexyl-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-cyclohexylpiperidine-1,4-dicarboxylate
SMILESCOC(=O)C1CCN(C(=O)OC)C(C2CCCCC2)C1.COC(=O)N1CCC(C(=O)O)CC1C1CCCCC1
InChIInChI=1S/C15H25NO4.C14H23NO4/c1-19-14(17)12-8-9-16(15(18)20-2)13(10-12)11-6-4-3-5-7-11;1-19-14(18)15-8-7-11(13(16)17)9-12(15)10-5-3-2-4-6-10/h11-13H,3-10H2,1-2H3;10-12H,2-9H2,1H3,(H,16,17)
InChIKeyKWWFCFGIFKZEIR-UHFFFAOYSA-N
MW552.71 g/mol
LogP5.09
Rot. Bonds4

About 2-cyclohexyl-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-cyclohexylpiperidine-1,4-dicarboxylate

2-cyclohexyl-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-cyclohexylpiperidine-1,4-dicarboxylate (PubChem CID 159264008) has the molecular formula C29H48N2O8 and a molecular weight of 552.71 g/mol. Its IUPAC name is 2-cyclohexyl-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-cyclohexylpiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name2-cyclohexyl-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-cyclohexylpiperidine-1,4-dicarboxylate
PubChem CID159264008
Molecular FormulaC29H48N2O8
Molecular Weight552.71 g/mol
Exact Mass552.34
IUPAC Name2-cyclohexyl-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-cyclohexylpiperidine-1,4-dicarboxylate
SMILESCOC(=O)C1CCN(C(=O)OC)C(C2CCCCC2)C1.COC(=O)N1CCC(C(=O)O)CC1C1CCCCC1
InChIInChI=1S/C15H25NO4.C14H23NO4/c1-19-14(17)12-8-9-16(15(18)20-2)13(10-12)11-6-4-3-5-7-11;1-19-14(18)15-8-7-11(13(16)17)9-12(15)10-5-3-2-4-6-10/h11-13H,3-10H2,1-2H3;10-12H,2-9H2,1H3,(H,16,17)
InChIKeyKWWFCFGIFKZEIR-UHFFFAOYSA-N
XLogP5.09
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.71
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-cyclohexylpiperidine-1,4-dicarboxylate?
The IUPAC name of 2-cyclohexyl-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-cyclohexylpiperidine-1,4-dicarboxylate (CID 159264008) is 2-cyclohexyl-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-cyclohexylpiperidine-1,4-dicarboxylate.
What is the SMILES notation for 2-cyclohexyl-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-cyclohexylpiperidine-1,4-dicarboxylate?
The canonical SMILES for 2-cyclohexyl-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-cyclohexylpiperidine-1,4-dicarboxylate is COC(=O)C1CCN(C(=O)OC)C(C2CCCCC2)C1.COC(=O)N1CCC(C(=O)O)CC1C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-cyclohexylpiperidine-1,4-dicarboxylate?
The InChIKey is KWWFCFGIFKZEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4.C14H23NO4/c1-19-14(17)12-8-9-16(15(18)20-2)13(10-12)11-6-4-3-5-7-11;1-19-14(18)15-8-7-11(13(16)17)9-12(15)10-5-3-2-4-6-10/h11-13H,3-10H2,1-2H3;10-12H,2-9H2,1H3,(H,16,17).
What are the key properties of 2-cyclohexyl-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-cyclohexylpiperidine-1,4-dicarboxylate?
2-cyclohexyl-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-cyclohexylpiperidine-1,4-dicarboxylate has a molecular weight of 552.71 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-cyclohexylpiperidine-1,4-dicarboxylate is sourced from PubChem (CID 159264008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).