benzyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate

C27H28FNO5S — CID 57030070

IUPACbenzyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CN(C(=O)OCc3ccccc3)CC[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C27H28FNO5S/c1-20-7-13-25(14-8-20)35(31,32)34-19-23-17-29(27(30)33-18-21-5-3-2-4-6-21)16-15-26(23)22-9-11-24(28)12-10-22/h2-14,23,26H,15-19H2,1H3/t23-,26-/m0/s1
InChIKeyIHKBYBIEALKFLC-OZXSUGGESA-N
MW497.59 g/mol
LogP5.28
Rot. Bonds7

About benzyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate

benzyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate (PubChem CID 57030070) has the molecular formula C27H28FNO5S and a molecular weight of 497.59 g/mol. Its IUPAC name is benzyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
PubChem CID57030070
Molecular FormulaC27H28FNO5S
Molecular Weight497.59 g/mol
Exact Mass497.17
IUPAC Namebenzyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CN(C(=O)OCc3ccccc3)CC[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C27H28FNO5S/c1-20-7-13-25(14-8-20)35(31,32)34-19-23-17-29(27(30)33-18-21-5-3-2-4-6-21)16-15-26(23)22-9-11-24(28)12-10-22/h2-14,23,26H,15-19H2,1H3/t23-,26-/m0/s1
InChIKeyIHKBYBIEALKFLC-OZXSUGGESA-N
XLogP5.28
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (3R,4S)-4-(4-fluorophenyl)-3-(methoxycarbonyloxymethyl)piperidine-1-carboxylate
CID 101251154
benzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 171636863
benzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 72529595
[(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate
CID 11371944
benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 130472055
benzyl 4-[(1R,2S)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]piperidine-1-carboxylate
CID 89036885
prop-2-enyl (3R,4S)-3-(benzoyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 11729008
benzyl 4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 171058111
6-O-benzyl 1-O-tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1,6-dicarboxylate
CID 118578460
3-[[(3S,4R)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-3-oxopropanoic acid
CID 101239584
2-[2-[[(3R,4S)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxy]-2-oxoethoxy]acetic acid
CID 10884767
2-[2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxy]-2-oxoethoxy]acetic acid
CID 10928399

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate (CID 57030070) is benzyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)OC[C@@H]2CN(C(=O)OCc3ccccc3)CC[C@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of benzyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate?
The InChIKey is IHKBYBIEALKFLC-OZXSUGGESA-N. The full InChI is InChI=1S/C27H28FNO5S/c1-20-7-13-25(14-8-20)35(31,32)34-19-23-17-29(27(30)33-18-21-5-3-2-4-6-21)16-15-26(23)22-9-11-24(28)12-10-22/h2-14,23,26H,15-19H2,1H3/t23-,26-/m0/s1.
What are the key properties of benzyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate?
benzyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate has a molecular weight of 497.59 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 57030070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).