benzyl 4-(benzylsulfonylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate

C26H33N3O7S — CID 69225122

IUPACbenzyl 4-(benzylsulfonylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1(C(=O)NS(=O)(=O)Cc2ccccc2)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C26H33N3O7S/c1-25(2,3)36-23(31)27-26(22(30)28-37(33,34)19-21-12-8-5-9-13-21)14-16-29(17-15-26)24(32)35-18-20-10-6-4-7-11-20/h4-13H,14-19H2,1-3H3,(H,27,31)(H,28,30)
InChIKeyBOWIAVMFXZHDDQ-UHFFFAOYSA-N
MW531.63 g/mol
LogP3.33
Rot. Bonds7

About benzyl 4-(benzylsulfonylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate

benzyl 4-(benzylsulfonylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate (PubChem CID 69225122) has the molecular formula C26H33N3O7S and a molecular weight of 531.63 g/mol. Its IUPAC name is benzyl 4-(benzylsulfonylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(benzylsulfonylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
PubChem CID69225122
Molecular FormulaC26H33N3O7S
Molecular Weight531.63 g/mol
Exact Mass531.20
IUPAC Namebenzyl 4-(benzylsulfonylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1(C(=O)NS(=O)(=O)Cc2ccccc2)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C26H33N3O7S/c1-25(2,3)36-23(31)27-26(22(30)28-37(33,34)19-21-12-8-5-9-13-21)14-16-29(17-15-26)24(32)35-18-20-10-6-4-7-11-20/h4-13H,14-19H2,1-3H3,(H,27,31)(H,28,30)
InChIKeyBOWIAVMFXZHDDQ-UHFFFAOYSA-N
XLogP3.33
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008
benzyl 4-[(2-bromoacetyl)amino]-4-(methylcarbamoyl)piperidine-1-carboxylate
CID 11122487
tert-butyl 4-[(4-hydroxy-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 172592582
benzyl 6a-methyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 71081748
3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936565
benzyl (3R)-3-methyl-4-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 68861927
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
benzyl (3aS,6R,6aR)-6-fluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 67490904
1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate
CID 68992342
benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]piperazine-1-carboxylate
CID 67447624
3-O-benzyl 9-O-tert-butyl 5-(aminomethyl)-3,9-diazaspiro[5.5]undecane-3,9-dicarboxylate
CID 71305297

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(benzylsulfonylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-(benzylsulfonylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate (CID 69225122) is benzyl 4-(benzylsulfonylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(benzylsulfonylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(benzylsulfonylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)NC1(C(=O)NS(=O)(=O)Cc2ccccc2)CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-(benzylsulfonylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?
The InChIKey is BOWIAVMFXZHDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O7S/c1-25(2,3)36-23(31)27-26(22(30)28-37(33,34)19-21-12-8-5-9-13-21)14-16-29(17-15-26)24(32)35-18-20-10-6-4-7-11-20/h4-13H,14-19H2,1-3H3,(H,27,31)(H,28,30).
What are the key properties of benzyl 4-(benzylsulfonylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?
benzyl 4-(benzylsulfonylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate has a molecular weight of 531.63 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(benzylsulfonylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 69225122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).