tert-butyl (3S)-4-(benzenesulfonyl)-3-[(E)-2-[(1S,2R)-2-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]ethenyl]piperazine-1-carboxylate

C31H40N2O6S — CID 162052589

IUPACtert-butyl (3S)-4-(benzenesulfonyl)-3-[(E)-2-[(1S,2R)-2-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]ethenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccccc2)[C@@H](/C=C/[C@H]2CCC[C@@H]2CC(=O)OCc2ccccc2)C1
InChIInChI=1S/C31H40N2O6S/c1-31(2,3)39-30(35)32-19-20-33(40(36,37)28-15-8-5-9-16-28)27(22-32)18-17-25-13-10-14-26(25)21-29(34)38-23-24-11-6-4-7-12-24/h4-9,11-12,15-18,25-27H,10,13-14,19-23H2,1-3H3/b18-17+/t25-,26-,27+/m1/s1
InChIKeyYYSXPZUBIWGIHX-BXKFNCPMSA-N
MW568.74 g/mol
LogP5.40
Rot. Bonds8

About tert-butyl (3S)-4-(benzenesulfonyl)-3-[(E)-2-[(1S,2R)-2-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]ethenyl]piperazine-1-carboxylate

tert-butyl (3S)-4-(benzenesulfonyl)-3-[(E)-2-[(1S,2R)-2-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]ethenyl]piperazine-1-carboxylate (PubChem CID 162052589) has the molecular formula C31H40N2O6S and a molecular weight of 568.74 g/mol. Its IUPAC name is tert-butyl (3S)-4-(benzenesulfonyl)-3-[(E)-2-[(1S,2R)-2-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]ethenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(benzenesulfonyl)-3-[(E)-2-[(1S,2R)-2-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]ethenyl]piperazine-1-carboxylate
PubChem CID162052589
Molecular FormulaC31H40N2O6S
Molecular Weight568.74 g/mol
Exact Mass568.26
IUPAC Nametert-butyl (3S)-4-(benzenesulfonyl)-3-[(E)-2-[(1S,2R)-2-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]ethenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccccc2)[C@@H](/C=C/[C@H]2CCC[C@@H]2CC(=O)OCc2ccccc2)C1
InChIInChI=1S/C31H40N2O6S/c1-31(2,3)39-30(35)32-19-20-33(40(36,37)28-15-8-5-9-16-28)27(22-32)18-17-25-13-10-14-26(25)21-29(34)38-23-24-11-6-4-7-12-24/h4-9,11-12,15-18,25-27H,10,13-14,19-23H2,1-3H3/b18-17+/t25-,26-,27+/m1/s1
InChIKeyYYSXPZUBIWGIHX-BXKFNCPMSA-N
XLogP5.40
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.74
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-4-(benzenesulfonyl)-3-[(Z)-2-[(3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]ethenyl]piperazine-1-carboxylate
CID 146950696
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124
tert-butyl (3S)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 171613468
tert-butyl 4-(benzenesulfonyl)-3-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate
CID 166637107
tert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 121293773
(2S)-1-[4-(bromomethyl)phenyl]sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97173923
benzyl 2-formamidoacetate;ditert-butyl piperazine-1,4-dicarboxylate
CID 142005002
benzyl (3S)-4-(benzenesulfonyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]piperazine-1-carboxylate
CID 131748131
tert-butyl (3S)-3-(methylsulfonyloxymethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate
CID 167020893
tert-butyl 4-(benzenesulfonyl)-2-ethenyl-5-(phenylmethoxymethyl)piperazine-1-carboxylate
CID 118366748
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 54491210

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(benzenesulfonyl)-3-[(E)-2-[(1S,2R)-2-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]ethenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(benzenesulfonyl)-3-[(E)-2-[(1S,2R)-2-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]ethenyl]piperazine-1-carboxylate (CID 162052589) is tert-butyl (3S)-4-(benzenesulfonyl)-3-[(E)-2-[(1S,2R)-2-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]ethenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(benzenesulfonyl)-3-[(E)-2-[(1S,2R)-2-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]ethenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(benzenesulfonyl)-3-[(E)-2-[(1S,2R)-2-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]ethenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccccc2)[C@@H](/C=C/[C@H]2CCC[C@@H]2CC(=O)OCc2ccccc2)C1.
What is the InChIKey of tert-butyl (3S)-4-(benzenesulfonyl)-3-[(E)-2-[(1S,2R)-2-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]ethenyl]piperazine-1-carboxylate?
The InChIKey is YYSXPZUBIWGIHX-BXKFNCPMSA-N. The full InChI is InChI=1S/C31H40N2O6S/c1-31(2,3)39-30(35)32-19-20-33(40(36,37)28-15-8-5-9-16-28)27(22-32)18-17-25-13-10-14-26(25)21-29(34)38-23-24-11-6-4-7-12-24/h4-9,11-12,15-18,25-27H,10,13-14,19-23H2,1-3H3/b18-17+/t25-,26-,27+/m1/s1.
What are the key properties of tert-butyl (3S)-4-(benzenesulfonyl)-3-[(E)-2-[(1S,2R)-2-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]ethenyl]piperazine-1-carboxylate?
tert-butyl (3S)-4-(benzenesulfonyl)-3-[(E)-2-[(1S,2R)-2-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]ethenyl]piperazine-1-carboxylate has a molecular weight of 568.74 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(benzenesulfonyl)-3-[(E)-2-[(1S,2R)-2-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]ethenyl]piperazine-1-carboxylate is sourced from PubChem (CID 162052589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).