prop-2-enyl (3R,4S)-3-(benzoyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate

C23H24FNO4 — CID 11729008

IUPACprop-2-enyl (3R,4S)-3-(benzoyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESC=CCOC(=O)N1CC[C@H](c2ccc(F)cc2)[C@@H](COC(=O)c2ccccc2)C1
InChIInChI=1S/C23H24FNO4/c1-2-14-28-23(27)25-13-12-21(17-8-10-20(24)11-9-17)19(15-25)16-29-22(26)18-6-4-3-5-7-18/h2-11,19,21H,1,12-16H2/t19-,21-/m1/s1
InChIKeyJVMREVMBTZLXRI-TZIWHRDSSA-N
MW397.45 g/mol
LogP4.41
Rot. Bonds6

About prop-2-enyl (3R,4S)-3-(benzoyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate

prop-2-enyl (3R,4S)-3-(benzoyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate (PubChem CID 11729008) has the molecular formula C23H24FNO4 and a molecular weight of 397.45 g/mol. Its IUPAC name is prop-2-enyl (3R,4S)-3-(benzoyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3R,4S)-3-(benzoyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
PubChem CID11729008
Molecular FormulaC23H24FNO4
Molecular Weight397.45 g/mol
Exact Mass397.17
IUPAC Nameprop-2-enyl (3R,4S)-3-(benzoyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESC=CCOC(=O)N1CC[C@H](c2ccc(F)cc2)[C@@H](COC(=O)c2ccccc2)C1
InChIInChI=1S/C23H24FNO4/c1-2-14-28-23(27)25-13-12-21(17-8-10-20(24)11-9-17)19(15-25)16-29-22(26)18-6-4-3-5-7-18/h2-11,19,21H,1,12-16H2/t19-,21-/m1/s1
InChIKeyJVMREVMBTZLXRI-TZIWHRDSSA-N
XLogP4.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (3R,4S)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 11011830
2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxycarbonyl]benzoic acid
CID 86594072
benzyl (3R,4S)-4-(4-fluorophenyl)-3-(methoxycarbonyloxymethyl)piperidine-1-carboxylate
CID 101251154
2-[2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxy]-2-oxoethoxy]acetic acid
CID 10928399
2-[2-[[(3R,4S)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxy]-2-oxoethoxy]acetic acid
CID 10884767
3-[[(3S,4R)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-3-oxopropanoic acid
CID 101239584
benzyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 57030070
4-[[(3R,4S)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-4-oxobutanoic acid
CID 101239578
prop-2-enyl 3-(benzhydrylideneamino)pyrrolidine-1-carboxylate
CID 20800570
tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 39872120
benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 130472055
[(1S,2R)-2-phenylcyclopropyl]methyl benzoate
CID 135011727

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3R,4S)-3-(benzoyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of prop-2-enyl (3R,4S)-3-(benzoyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate (CID 11729008) is prop-2-enyl (3R,4S)-3-(benzoyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (3R,4S)-3-(benzoyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (3R,4S)-3-(benzoyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate is C=CCOC(=O)N1CC[C@H](c2ccc(F)cc2)[C@@H](COC(=O)c2ccccc2)C1.
What is the InChIKey of prop-2-enyl (3R,4S)-3-(benzoyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is JVMREVMBTZLXRI-TZIWHRDSSA-N. The full InChI is InChI=1S/C23H24FNO4/c1-2-14-28-23(27)25-13-12-21(17-8-10-20(24)11-9-17)19(15-25)16-29-22(26)18-6-4-3-5-7-18/h2-11,19,21H,1,12-16H2/t19-,21-/m1/s1.
What are the key properties of prop-2-enyl (3R,4S)-3-(benzoyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate?
prop-2-enyl (3R,4S)-3-(benzoyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3R,4S)-3-(benzoyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 11729008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).