ethyl 1,3-bis[4-(hydroxymethyl)cyclohexyl]piperidine-4-carboxylate

C22H39NO4 — CID 175505194

IUPACethyl 1,3-bis[4-(hydroxymethyl)cyclohexyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2CCC(CO)CC2)CC1C1CCC(CO)CC1
InChIInChI=1S/C22H39NO4/c1-2-27-22(26)20-11-12-23(19-9-5-17(15-25)6-10-19)13-21(20)18-7-3-16(14-24)4-8-18/h16-21,24-25H,2-15H2,1H3
InChIKeyZFNJMVFIQJHESP-UHFFFAOYSA-N
MW381.56 g/mol
LogP2.84
Rot. Bonds6

About ethyl 1,3-bis[4-(hydroxymethyl)cyclohexyl]piperidine-4-carboxylate

ethyl 1,3-bis[4-(hydroxymethyl)cyclohexyl]piperidine-4-carboxylate (PubChem CID 175505194) has the molecular formula C22H39NO4 and a molecular weight of 381.56 g/mol. Its IUPAC name is ethyl 1,3-bis[4-(hydroxymethyl)cyclohexyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-bis[4-(hydroxymethyl)cyclohexyl]piperidine-4-carboxylate
PubChem CID175505194
Molecular FormulaC22H39NO4
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Nameethyl 1,3-bis[4-(hydroxymethyl)cyclohexyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2CCC(CO)CC2)CC1C1CCC(CO)CC1
InChIInChI=1S/C22H39NO4/c1-2-27-22(26)20-11-12-23(19-9-5-17(15-25)6-10-19)13-21(20)18-7-3-16(14-24)4-8-18/h16-21,24-25H,2-15H2,1H3
InChIKeyZFNJMVFIQJHESP-UHFFFAOYSA-N
XLogP2.84
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-bis[4-(hydroxymethyl)cyclohexyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1,3-bis[4-(hydroxymethyl)cyclohexyl]piperidine-4-carboxylate (CID 175505194) is ethyl 1,3-bis[4-(hydroxymethyl)cyclohexyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1,3-bis[4-(hydroxymethyl)cyclohexyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1,3-bis[4-(hydroxymethyl)cyclohexyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C2CCC(CO)CC2)CC1C1CCC(CO)CC1.
What is the InChIKey of ethyl 1,3-bis[4-(hydroxymethyl)cyclohexyl]piperidine-4-carboxylate?
The InChIKey is ZFNJMVFIQJHESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO4/c1-2-27-22(26)20-11-12-23(19-9-5-17(15-25)6-10-19)13-21(20)18-7-3-16(14-24)4-8-18/h16-21,24-25H,2-15H2,1H3.
What are the key properties of ethyl 1,3-bis[4-(hydroxymethyl)cyclohexyl]piperidine-4-carboxylate?
ethyl 1,3-bis[4-(hydroxymethyl)cyclohexyl]piperidine-4-carboxylate has a molecular weight of 381.56 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-bis[4-(hydroxymethyl)cyclohexyl]piperidine-4-carboxylate is sourced from PubChem (CID 175505194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).