benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxypiperidine-1-carboxylate

C19H28N2O7S — CID 88862464

IUPACbenzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(=O)OCc2ccccc2)CCC1OS(C)(=O)=O
InChIInChI=1S/C19H28N2O7S/c1-19(2,3)27-17(22)20-15-12-21(11-10-16(15)28-29(4,24)25)18(23)26-13-14-8-6-5-7-9-14/h5-9,15-16H,10-13H2,1-4H3,(H,20,22)/t15-,16?/m0/s1
InChIKeyONROOVAFYDOERF-VYRBHSGPSA-N
MW428.51 g/mol
LogP2.27
Rot. Bonds5

About benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxypiperidine-1-carboxylate

benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxypiperidine-1-carboxylate (PubChem CID 88862464) has the molecular formula C19H28N2O7S and a molecular weight of 428.51 g/mol. Its IUPAC name is benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxypiperidine-1-carboxylate
PubChem CID88862464
Molecular FormulaC19H28N2O7S
Molecular Weight428.51 g/mol
Exact Mass428.16
IUPAC Namebenzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(=O)OCc2ccccc2)CCC1OS(C)(=O)=O
InChIInChI=1S/C19H28N2O7S/c1-19(2,3)27-17(22)20-15-12-21(11-10-16(15)28-29(4,24)25)18(23)26-13-14-8-6-5-7-9-14/h5-9,15-16H,10-13H2,1-4H3,(H,20,22)/t15-,16?/m0/s1
InChIKeyONROOVAFYDOERF-VYRBHSGPSA-N
XLogP2.27
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.27
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 4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 171058111
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 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
benzyl 3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 166070897
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
benzyl 4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]piperidine-1-carboxylate
CID 146034151
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
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrrolidine-1-carboxylate
CID 118431252
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
benzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate
CID 165176941

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxypiperidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxypiperidine-1-carboxylate (CID 88862464) is benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxypiperidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N[C@H]1CN(C(=O)OCc2ccccc2)CCC1OS(C)(=O)=O.
What is the InChIKey of benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxypiperidine-1-carboxylate?
The InChIKey is ONROOVAFYDOERF-VYRBHSGPSA-N. The full InChI is InChI=1S/C19H28N2O7S/c1-19(2,3)27-17(22)20-15-12-21(11-10-16(15)28-29(4,24)25)18(23)26-13-14-8-6-5-7-9-14/h5-9,15-16H,10-13H2,1-4H3,(H,20,22)/t15-,16?/m0/s1.
What are the key properties of benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxypiperidine-1-carboxylate?
benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxypiperidine-1-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxypiperidine-1-carboxylate is sourced from PubChem (CID 88862464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).