benzyl 1-diphenoxyphosphanylpiperidine-4-carboxylate

C25H26NO4P — CID 163210413

IUPACbenzyl 1-diphenoxyphosphanylpiperidine-4-carboxylate
SMILESO=C(OCc1ccccc1)C1CCN(P(Oc2ccccc2)Oc2ccccc2)CC1
InChIInChI=1S/C25H26NO4P/c27-25(28-20-21-10-4-1-5-11-21)22-16-18-26(19-17-22)31(29-23-12-6-2-7-13-23)30-24-14-8-3-9-15-24/h1-15,22H,16-20H2
InChIKeyPQWGAEOKWMHCLB-UHFFFAOYSA-N
MW435.46 g/mol
LogP5.83
Rot. Bonds8

About benzyl 1-diphenoxyphosphanylpiperidine-4-carboxylate

benzyl 1-diphenoxyphosphanylpiperidine-4-carboxylate (PubChem CID 163210413) has the molecular formula C25H26NO4P and a molecular weight of 435.46 g/mol. Its IUPAC name is benzyl 1-diphenoxyphosphanylpiperidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-diphenoxyphosphanylpiperidine-4-carboxylate
PubChem CID163210413
Molecular FormulaC25H26NO4P
Molecular Weight435.46 g/mol
Exact Mass435.16
IUPAC Namebenzyl 1-diphenoxyphosphanylpiperidine-4-carboxylate
SMILESO=C(OCc1ccccc1)C1CCN(P(Oc2ccccc2)Oc2ccccc2)CC1
InChIInChI=1S/C25H26NO4P/c27-25(28-20-21-10-4-1-5-11-21)22-16-18-26(19-17-22)31(29-23-12-6-2-7-13-23)30-24-14-8-3-9-15-24/h1-15,22H,16-20H2
InChIKeyPQWGAEOKWMHCLB-UHFFFAOYSA-N
XLogP5.83
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.46
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl 1-diphenoxyphosphanylpiperidine-4-carboxylate 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

benzyl 1-cyanopiperidine-4-carboxylate
CID 156541326
benzyl 1-propanoylpiperidine-4-carboxylate
CID 59047382
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl 1-(3,3-diphenylpropyl)piperidine-4-carboxylate
CID 25223025
benzyl 1-(2,2,2-trifluoroacetyl)oxypiperidine-4-carboxylate
CID 146597094
benzyl (3S)-1-acetylpyrrolidine-3-carboxylate
CID 157025963
benzyl spiro[2.5]octane-6-carboxylate
CID 66817825
benzyl 4-(4-phenylmethoxyphenyl)cyclohexane-1-carboxylate
CID 18655707
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
benzyl 4-(piperazine-1-carbonyl)cyclohexane-1-carboxylate
CID 66773233
benzyl 1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxylate;hydrochloride
CID 175782213
benzyl 1-(2,4-dioxopiperidin-1-yl)piperidine-4-carboxylate
CID 121398826

Frequently Asked Questions

What is the IUPAC name of benzyl 1-diphenoxyphosphanylpiperidine-4-carboxylate?
The IUPAC name of benzyl 1-diphenoxyphosphanylpiperidine-4-carboxylate (CID 163210413) is benzyl 1-diphenoxyphosphanylpiperidine-4-carboxylate.
What is the SMILES notation for benzyl 1-diphenoxyphosphanylpiperidine-4-carboxylate?
The canonical SMILES for benzyl 1-diphenoxyphosphanylpiperidine-4-carboxylate is O=C(OCc1ccccc1)C1CCN(P(Oc2ccccc2)Oc2ccccc2)CC1.
What is the InChIKey of benzyl 1-diphenoxyphosphanylpiperidine-4-carboxylate?
The InChIKey is PQWGAEOKWMHCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26NO4P/c27-25(28-20-21-10-4-1-5-11-21)22-16-18-26(19-17-22)31(29-23-12-6-2-7-13-23)30-24-14-8-3-9-15-24/h1-15,22H,16-20H2.
What are the key properties of benzyl 1-diphenoxyphosphanylpiperidine-4-carboxylate?
benzyl 1-diphenoxyphosphanylpiperidine-4-carboxylate has a molecular weight of 435.46 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-diphenoxyphosphanylpiperidine-4-carboxylate is sourced from PubChem (CID 163210413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).