[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-piperidin-4-ylbutyl] 4-methylbenzenesulfonate

C21H32N2O6S — CID 87618278

IUPAC[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-piperidin-4-ylbutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)C2CCNCC2)cc1
InChIInChI=1S/C21H32N2O6S/c1-14-6-8-17(9-7-14)30(26,27)29-19(16-10-12-22-13-11-16)18(24)15(2)23-20(25)28-21(3,4)5/h6-9,15-16,19,22H,10-13H2,1-5H3,(H,23,25)/t15-,19?/m1/s1
InChIKeyDRFVNPBFBJUXIR-NYRJJRHWSA-N
MW440.56 g/mol
LogP2.55
Rot. Bonds7

About [(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-piperidin-4-ylbutyl] 4-methylbenzenesulfonate

[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-piperidin-4-ylbutyl] 4-methylbenzenesulfonate (PubChem CID 87618278) has the molecular formula C21H32N2O6S and a molecular weight of 440.56 g/mol. Its IUPAC name is [(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-piperidin-4-ylbutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-piperidin-4-ylbutyl] 4-methylbenzenesulfonate
PubChem CID87618278
Molecular FormulaC21H32N2O6S
Molecular Weight440.56 g/mol
Exact Mass440.20
IUPAC Name[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-piperidin-4-ylbutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)C2CCNCC2)cc1
InChIInChI=1S/C21H32N2O6S/c1-14-6-8-17(9-7-14)30(26,27)29-19(16-10-12-22-13-11-16)18(24)15(2)23-20(25)28-21(3,4)5/h6-9,15-16,19,22H,10-13H2,1-5H3,(H,23,25)/t15-,19?/m1/s1
InChIKeyDRFVNPBFBJUXIR-NYRJJRHWSA-N
XLogP2.55
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-piperidin-4-ylbutyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
tert-butyl N-[cyclobutyl-(4-methylphenyl)sulfonylmethyl]carbamate
CID 164726165
[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate
CID 14476731
[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 54063340
2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate
CID 23245179
1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate
CID 121265087
1-[(2-methylpropan-2-yl)oxycarbonylamino]octyl 4-methylbenzenesulfonate
CID 118279179
2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate
CID 87481298
[(2R)-2-hydroxy-2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]ethyl] 4-methylbenzenesulfonate
CID 87352475
ethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 23034145
tert-butyl N-[(4-methylphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10193920
tert-butyl (2S,4R)-5-(methylamino)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 89181979

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-piperidin-4-ylbutyl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-piperidin-4-ylbutyl] 4-methylbenzenesulfonate (CID 87618278) is [(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-piperidin-4-ylbutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-piperidin-4-ylbutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-piperidin-4-ylbutyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)C2CCNCC2)cc1.
What is the InChIKey of [(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-piperidin-4-ylbutyl] 4-methylbenzenesulfonate?
The InChIKey is DRFVNPBFBJUXIR-NYRJJRHWSA-N. The full InChI is InChI=1S/C21H32N2O6S/c1-14-6-8-17(9-7-14)30(26,27)29-19(16-10-12-22-13-11-16)18(24)15(2)23-20(25)28-21(3,4)5/h6-9,15-16,19,22H,10-13H2,1-5H3,(H,23,25)/t15-,19?/m1/s1.
What are the key properties of [(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-piperidin-4-ylbutyl] 4-methylbenzenesulfonate?
[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-piperidin-4-ylbutyl] 4-methylbenzenesulfonate has a molecular weight of 440.56 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-piperidin-4-ylbutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87618278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).