benzyl 4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate

C25H32N2O7S — CID 171058111

IUPACbenzyl 4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC2CCN(C(=O)OCc3ccccc3)CC2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H32N2O7S/c1-18-10-12-20(13-11-18)35(30,31)34-22-14-15-27(16-21(22)26-23(28)33-25(2,3)4)24(29)32-17-19-8-6-5-7-9-19/h5-13,21-22H,14-17H2,1-4H3,(H,26,28)
InChIKeyLGAVEHGLQIBMPP-UHFFFAOYSA-N
MW504.61 g/mol
LogP4.00
Rot. Bonds6

About benzyl 4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate

benzyl 4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate (PubChem CID 171058111) has the molecular formula C25H32N2O7S and a molecular weight of 504.61 g/mol. Its IUPAC name is benzyl 4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
PubChem CID171058111
Molecular FormulaC25H32N2O7S
Molecular Weight504.61 g/mol
Exact Mass504.19
IUPAC Namebenzyl 4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC2CCN(C(=O)OCc3ccccc3)CC2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H32N2O7S/c1-18-10-12-20(13-11-18)35(30,31)34-22-14-15-27(16-21(22)26-23(28)33-25(2,3)4)24(29)32-17-19-8-6-5-7-9-19/h5-13,21-22H,14-17H2,1-4H3,(H,26,28)
InChIKeyLGAVEHGLQIBMPP-UHFFFAOYSA-N
XLogP4.00
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 166070897
benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxypiperidine-1-carboxylate
CID 88862464
benzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 72529595
benzyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)piperidine-1-carboxylate
CID 166560952
benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 59753506
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
benzyl 4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]piperidine-1-carboxylate
CID 146034151
tert-butyl (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 125180404
benzyl (4S)-3-isocyanato-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 139448708
(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
CID 91321164
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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate (CID 171058111) is benzyl 4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)OC2CCN(C(=O)OCc3ccccc3)CC2NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of benzyl 4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?
The InChIKey is LGAVEHGLQIBMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O7S/c1-18-10-12-20(13-11-18)35(30,31)34-22-14-15-27(16-21(22)26-23(28)33-25(2,3)4)24(29)32-17-19-8-6-5-7-9-19/h5-13,21-22H,14-17H2,1-4H3,(H,26,28).
What are the key properties of benzyl 4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?
benzyl 4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate has a molecular weight of 504.61 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 171058111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).