dibenzyl 4-[3-(4-fluorophenyl)-3-oxopropyl]piperidine-1,2-dicarboxylate

C30H30FNO5 — CID 57273539

IUPACdibenzyl 4-[3-(4-fluorophenyl)-3-oxopropyl]piperidine-1,2-dicarboxylate
SMILESO=C(CCC1CCN(C(=O)OCc2ccccc2)C(C(=O)OCc2ccccc2)C1)c1ccc(F)cc1
InChIInChI=1S/C30H30FNO5/c31-26-14-12-25(13-15-26)28(33)16-11-22-17-18-32(30(35)37-21-24-9-5-2-6-10-24)27(19-22)29(34)36-20-23-7-3-1-4-8-23/h1-10,12-15,22,27H,11,16-21H2
InChIKeyDKBHPGRMLSSBJA-UHFFFAOYSA-N
MW503.57 g/mol
LogP5.95
Rot. Bonds9

About dibenzyl 4-[3-(4-fluorophenyl)-3-oxopropyl]piperidine-1,2-dicarboxylate

dibenzyl 4-[3-(4-fluorophenyl)-3-oxopropyl]piperidine-1,2-dicarboxylate (PubChem CID 57273539) has the molecular formula C30H30FNO5 and a molecular weight of 503.57 g/mol. Its IUPAC name is dibenzyl 4-[3-(4-fluorophenyl)-3-oxopropyl]piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 4-[3-(4-fluorophenyl)-3-oxopropyl]piperidine-1,2-dicarboxylate
PubChem CID57273539
Molecular FormulaC30H30FNO5
Molecular Weight503.57 g/mol
Exact Mass503.21
IUPAC Namedibenzyl 4-[3-(4-fluorophenyl)-3-oxopropyl]piperidine-1,2-dicarboxylate
SMILESO=C(CCC1CCN(C(=O)OCc2ccccc2)C(C(=O)OCc2ccccc2)C1)c1ccc(F)cc1
InChIInChI=1S/C30H30FNO5/c31-26-14-12-25(13-15-26)28(33)16-11-22-17-18-32(30(35)37-21-24-9-5-2-6-10-24)27(19-22)29(34)36-20-23-7-3-1-4-8-23/h1-10,12-15,22,27H,11,16-21H2
InChIKeyDKBHPGRMLSSBJA-UHFFFAOYSA-N
XLogP5.95
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-(3-oxo-3-phenylpropyl)piperidine-1-carboxylate
CID 18187454
benzyl 4-(2-aminoethyl)-2-carbamimidoylpiperidine-1-carboxylate
CID 22257607
4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 45043186
(2-methoxycarbonyl-1-phenylmethoxycarbonylpiperidin-4-yl)methylphosphonic acid
CID 54540544
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
dibenzyl 4-[(4-fluorobenzoyl)amino]piperazine-1,3-dicarboxylate
CID 151647759
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
2-[1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-4-yl]acetic acid
CID 155895049
3-cyclopropyl-1-(4-fluorophenyl)propan-1-one
CID 18507946
(2R,4S)-4-tert-butyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 15485548

Frequently Asked Questions

What is the IUPAC name of dibenzyl 4-[3-(4-fluorophenyl)-3-oxopropyl]piperidine-1,2-dicarboxylate?
The IUPAC name of dibenzyl 4-[3-(4-fluorophenyl)-3-oxopropyl]piperidine-1,2-dicarboxylate (CID 57273539) is dibenzyl 4-[3-(4-fluorophenyl)-3-oxopropyl]piperidine-1,2-dicarboxylate.
What is the SMILES notation for dibenzyl 4-[3-(4-fluorophenyl)-3-oxopropyl]piperidine-1,2-dicarboxylate?
The canonical SMILES for dibenzyl 4-[3-(4-fluorophenyl)-3-oxopropyl]piperidine-1,2-dicarboxylate is O=C(CCC1CCN(C(=O)OCc2ccccc2)C(C(=O)OCc2ccccc2)C1)c1ccc(F)cc1.
What is the InChIKey of dibenzyl 4-[3-(4-fluorophenyl)-3-oxopropyl]piperidine-1,2-dicarboxylate?
The InChIKey is DKBHPGRMLSSBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FNO5/c31-26-14-12-25(13-15-26)28(33)16-11-22-17-18-32(30(35)37-21-24-9-5-2-6-10-24)27(19-22)29(34)36-20-23-7-3-1-4-8-23/h1-10,12-15,22,27H,11,16-21H2.
What are the key properties of dibenzyl 4-[3-(4-fluorophenyl)-3-oxopropyl]piperidine-1,2-dicarboxylate?
dibenzyl 4-[3-(4-fluorophenyl)-3-oxopropyl]piperidine-1,2-dicarboxylate has a molecular weight of 503.57 g/mol, XLogP of 5.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 4-[3-(4-fluorophenyl)-3-oxopropyl]piperidine-1,2-dicarboxylate is sourced from PubChem (CID 57273539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).