ethyl 1,4-bis(4-formylcyclohexyl)piperidine-4-carboxylate

C22H35NO4 — CID 175505146

IUPACethyl 1,4-bis(4-formylcyclohexyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(C2CCC(C=O)CC2)CCN(C2CCC(C=O)CC2)CC1
InChIInChI=1S/C22H35NO4/c1-2-27-21(26)22(19-7-3-17(15-24)4-8-19)11-13-23(14-12-22)20-9-5-18(16-25)6-10-20/h15-20H,2-14H2,1H3
InChIKeyMPOBZBVPNPHXES-UHFFFAOYSA-N
MW377.53 g/mol
LogP3.39
Rot. Bonds6

About ethyl 1,4-bis(4-formylcyclohexyl)piperidine-4-carboxylate

ethyl 1,4-bis(4-formylcyclohexyl)piperidine-4-carboxylate (PubChem CID 175505146) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is ethyl 1,4-bis(4-formylcyclohexyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1,4-bis(4-formylcyclohexyl)piperidine-4-carboxylate
PubChem CID175505146
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Nameethyl 1,4-bis(4-formylcyclohexyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(C2CCC(C=O)CC2)CCN(C2CCC(C=O)CC2)CC1
InChIInChI=1S/C22H35NO4/c1-2-27-21(26)22(19-7-3-17(15-24)4-8-19)11-13-23(14-12-22)20-9-5-18(16-25)6-10-20/h15-20H,2-14H2,1H3
InChIKeyMPOBZBVPNPHXES-UHFFFAOYSA-N
XLogP3.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-piperidin-4-ylcyclopropane-1-carboxylate;hydrochloride
CID 131964099
1-cyclopropyl-4-ethoxypiperidine-4-carboxylic acid
CID 105466777
ethyl 1-benzyl-4-cyclohexylpiperidine-4-carboxylate
CID 177342640
4-pyrrolidin-1-ylcyclohexane-1-carbaldehyde
CID 23088686
ethyl 4-[2-(1-cyclopropylpiperidin-4-yl)acetyl]piperazine-1-carboxylate
CID 110754783
ethyl 1-amino-3-(4-ethoxypiperidin-1-yl)cyclopentane-1-carboxylate
CID 79654989
ethyl 2-(4-cyclopropylpiperazin-1-yl)-2-oxoacetate
CID 61443814
triethyl 2-azabicyclo[2.2.1]heptane-2,3,3-tricarboxylate
CID 13258846
ethyl 1-amino-3-(4-tert-butylpiperidin-1-yl)cyclopentane-1-carboxylate
CID 79647883
ethyl 1-amino-3-(4-propylpiperidin-1-yl)cyclopentane-1-carboxylate
CID 79651264
ethyl 1-(methylamino)-3-pyrrolidin-1-ylcyclopentane-1-carboxylate
CID 79649541
ethyl 3-anilino-1-cyclopropylpyrrolidine-3-carboxylate
CID 62976587

Frequently Asked Questions

What is the IUPAC name of ethyl 1,4-bis(4-formylcyclohexyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1,4-bis(4-formylcyclohexyl)piperidine-4-carboxylate (CID 175505146) is ethyl 1,4-bis(4-formylcyclohexyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1,4-bis(4-formylcyclohexyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1,4-bis(4-formylcyclohexyl)piperidine-4-carboxylate is CCOC(=O)C1(C2CCC(C=O)CC2)CCN(C2CCC(C=O)CC2)CC1.
What is the InChIKey of ethyl 1,4-bis(4-formylcyclohexyl)piperidine-4-carboxylate?
The InChIKey is MPOBZBVPNPHXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO4/c1-2-27-21(26)22(19-7-3-17(15-24)4-8-19)11-13-23(14-12-22)20-9-5-18(16-25)6-10-20/h15-20H,2-14H2,1H3.
What are the key properties of ethyl 1,4-bis(4-formylcyclohexyl)piperidine-4-carboxylate?
ethyl 1,4-bis(4-formylcyclohexyl)piperidine-4-carboxylate has a molecular weight of 377.53 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4-bis(4-formylcyclohexyl)piperidine-4-carboxylate is sourced from PubChem (CID 175505146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).