[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] 4-carbamoylpiperidine-1-carboxylate

C19H27N3O9S2 — CID 87312260

IUPAC[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] 4-carbamoylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N(OC(=O)N1CCC(C(N)=O)CC1)S(=O)(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C19H27N3O9S2/c1-19(2,3)30-18(25)22(31-17(24)21-11-9-13(10-12-21)16(20)23)33(28,29)15-8-6-5-7-14(15)32(4,26)27/h5-8,13H,9-12H2,1-4H3,(H2,20,23)
InChIKeyVNENZYUROLQZNP-UHFFFAOYSA-N
MW505.57 g/mol
LogP1.26
Rot. Bonds4

About [(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] 4-carbamoylpiperidine-1-carboxylate

[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] 4-carbamoylpiperidine-1-carboxylate (PubChem CID 87312260) has the molecular formula C19H27N3O9S2 and a molecular weight of 505.57 g/mol. Its IUPAC name is [(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] 4-carbamoylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] 4-carbamoylpiperidine-1-carboxylate
PubChem CID87312260
Molecular FormulaC19H27N3O9S2
Molecular Weight505.57 g/mol
Exact Mass505.12
IUPAC Name[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] 4-carbamoylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N(OC(=O)N1CCC(C(N)=O)CC1)S(=O)(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C19H27N3O9S2/c1-19(2,3)30-18(25)22(31-17(24)21-11-9-13(10-12-21)16(20)23)33(28,29)15-8-6-5-7-14(15)32(4,26)27/h5-8,13H,9-12H2,1-4H3,(H2,20,23)
InChIKeyVNENZYUROLQZNP-UHFFFAOYSA-N
XLogP1.26
TPSA170.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] piperazine-1-carboxylate
CID 87312161
tert-butyl N-(2-methylsulfonylphenyl)sulfonyl-N-(4-morpholin-4-ylpiperidin-1-yl)carbamate
CID 67213781
tert-butyl 4-[(2-methylsulfonylphenyl)methylsulfinyl]piperidine-1-carboxylate
CID 23594868
tert-butyl 4-carbamothioylpiperidine-1-carboxylate;tert-butyl 4-carbamoylpiperidine-1-carboxylate;methane
CID 158536482
tert-butyl 4-[cyclopropyl(naphthalen-1-ylsulfonyl)amino]piperidine-1-carboxylate
CID 23641351
tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
CID 154721638
tert-butyl 4-[phenyl(propan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 123747979
tert-butyl 4-[methyl(sulfamoyl)amino]piperidine-1-carboxylate
CID 167049164
tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate
CID 169094693
tert-butyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]piperidine-1-carboxylate
CID 9425375
1-(4-chloro-3-methylsulfonylbenzoyl)piperidine-4-carboxamide
CID 31307506
1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate
CID 138393461

Frequently Asked Questions

What is the IUPAC name of [(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] 4-carbamoylpiperidine-1-carboxylate?
The IUPAC name of [(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] 4-carbamoylpiperidine-1-carboxylate (CID 87312260) is [(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] 4-carbamoylpiperidine-1-carboxylate.
What is the SMILES notation for [(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] 4-carbamoylpiperidine-1-carboxylate?
The canonical SMILES for [(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] 4-carbamoylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N(OC(=O)N1CCC(C(N)=O)CC1)S(=O)(=O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of [(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] 4-carbamoylpiperidine-1-carboxylate?
The InChIKey is VNENZYUROLQZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O9S2/c1-19(2,3)30-18(25)22(31-17(24)21-11-9-13(10-12-21)16(20)23)33(28,29)15-8-6-5-7-14(15)32(4,26)27/h5-8,13H,9-12H2,1-4H3,(H2,20,23).
What are the key properties of [(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] 4-carbamoylpiperidine-1-carboxylate?
[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] 4-carbamoylpiperidine-1-carboxylate has a molecular weight of 505.57 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] 4-carbamoylpiperidine-1-carboxylate is sourced from PubChem (CID 87312260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).