benzyl 4-ethoxy-2-(4-formyloxyphenyl)piperidine-1-carboxylate

C22H25NO5 — CID 169049788

IUPACbenzyl 4-ethoxy-2-(4-formyloxyphenyl)piperidine-1-carboxylate
SMILESCCOC1CCN(C(=O)OCc2ccccc2)C(c2ccc(OC=O)cc2)C1
InChIInChI=1S/C22H25NO5/c1-2-26-20-12-13-23(22(25)27-15-17-6-4-3-5-7-17)21(14-20)18-8-10-19(11-9-18)28-16-24/h3-11,16,20-21H,2,12-15H2,1H3
InChIKeyXJXYKWRFLNTNCO-UHFFFAOYSA-N
MW383.44 g/mol
LogP4.10
Rot. Bonds7

About benzyl 4-ethoxy-2-(4-formyloxyphenyl)piperidine-1-carboxylate

benzyl 4-ethoxy-2-(4-formyloxyphenyl)piperidine-1-carboxylate (PubChem CID 169049788) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is benzyl 4-ethoxy-2-(4-formyloxyphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-ethoxy-2-(4-formyloxyphenyl)piperidine-1-carboxylate
PubChem CID169049788
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Namebenzyl 4-ethoxy-2-(4-formyloxyphenyl)piperidine-1-carboxylate
SMILESCCOC1CCN(C(=O)OCc2ccccc2)C(c2ccc(OC=O)cc2)C1
InChIInChI=1S/C22H25NO5/c1-2-26-20-12-13-23(22(25)27-15-17-6-4-3-5-7-17)21(14-20)18-8-10-19(11-9-18)28-16-24/h3-11,16,20-21H,2,12-15H2,1H3
InChIKeyXJXYKWRFLNTNCO-UHFFFAOYSA-N
XLogP4.10
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.10
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

benzyl 4-ethoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 155892626
benzyl (2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 121362645
benzyl (2S,4S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylate
CID 167472428
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152
benzyl (2S)-4-ethoxy-2-(4-ethoxycarbonyl-2-methoxyphenyl)piperidine-1-carboxylate
CID 164586237
benzyl (2S,4S)-2-(4-methoxycarbonylphenyl)-4-[2-(oxan-2-yloxy)ethoxy]piperidine-1-carboxylate
CID 164586218
benzyl (2R,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate
CID 135283968
benzyl 2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate
CID 135352170
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl (2R,4S)-2-(3,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 86672011
benzyl 2-(4-cyanophenyl)-4-(sulfonylmethyl)piperidine-1-carboxylate
CID 176894561
benzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
CID 129067856

Frequently Asked Questions

What is the IUPAC name of benzyl 4-ethoxy-2-(4-formyloxyphenyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-ethoxy-2-(4-formyloxyphenyl)piperidine-1-carboxylate (CID 169049788) is benzyl 4-ethoxy-2-(4-formyloxyphenyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-ethoxy-2-(4-formyloxyphenyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-ethoxy-2-(4-formyloxyphenyl)piperidine-1-carboxylate is CCOC1CCN(C(=O)OCc2ccccc2)C(c2ccc(OC=O)cc2)C1.
What is the InChIKey of benzyl 4-ethoxy-2-(4-formyloxyphenyl)piperidine-1-carboxylate?
The InChIKey is XJXYKWRFLNTNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-2-26-20-12-13-23(22(25)27-15-17-6-4-3-5-7-17)21(14-20)18-8-10-19(11-9-18)28-16-24/h3-11,16,20-21H,2,12-15H2,1H3.
What are the key properties of benzyl 4-ethoxy-2-(4-formyloxyphenyl)piperidine-1-carboxylate?
benzyl 4-ethoxy-2-(4-formyloxyphenyl)piperidine-1-carboxylate has a molecular weight of 383.44 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-ethoxy-2-(4-formyloxyphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 169049788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).