tert-butyl 4-[(1R)-1-[methyl-(3-methyl-4-nitrophenyl)sulfonylamino]ethyl]piperidine-1-carboxylate

C20H31N3O6S — CID 167339874

IUPACtert-butyl 4-[(1R)-1-[methyl-(3-methyl-4-nitrophenyl)sulfonylamino]ethyl]piperidine-1-carboxylate
SMILESCc1cc(S(=O)(=O)N(C)[C@H](C)C2CCN(C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H31N3O6S/c1-14-13-17(7-8-18(14)23(25)26)30(27,28)21(6)15(2)16-9-11-22(12-10-16)19(24)29-20(3,4)5/h7-8,13,15-16H,9-12H2,1-6H3/t15-/m1/s1
InChIKeyALYYDAULJXHCLY-OAHLLOKOSA-N
MW441.55 g/mol
LogP3.56
Rot. Bonds5

About tert-butyl 4-[(1R)-1-[methyl-(3-methyl-4-nitrophenyl)sulfonylamino]ethyl]piperidine-1-carboxylate

tert-butyl 4-[(1R)-1-[methyl-(3-methyl-4-nitrophenyl)sulfonylamino]ethyl]piperidine-1-carboxylate (PubChem CID 167339874) has the molecular formula C20H31N3O6S and a molecular weight of 441.55 g/mol. Its IUPAC name is tert-butyl 4-[(1R)-1-[methyl-(3-methyl-4-nitrophenyl)sulfonylamino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1R)-1-[methyl-(3-methyl-4-nitrophenyl)sulfonylamino]ethyl]piperidine-1-carboxylate
PubChem CID167339874
Molecular FormulaC20H31N3O6S
Molecular Weight441.55 g/mol
Exact Mass441.19
IUPAC Nametert-butyl 4-[(1R)-1-[methyl-(3-methyl-4-nitrophenyl)sulfonylamino]ethyl]piperidine-1-carboxylate
SMILESCc1cc(S(=O)(=O)N(C)[C@H](C)C2CCN(C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H31N3O6S/c1-14-13-17(7-8-18(14)23(25)26)30(27,28)21(6)15(2)16-9-11-22(12-10-16)19(24)29-20(3,4)5/h7-8,13,15-16H,9-12H2,1-6H3/t15-/m1/s1
InChIKeyALYYDAULJXHCLY-OAHLLOKOSA-N
XLogP3.56
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-methyl-4-nitrophenyl)sulfanylpiperidine-1-carboxylate
CID 162384028
tert-butyl 4-[(3-fluoro-4-methylphenyl)sulfonyl-methylamino]piperidine-1-carboxylate
CID 60539981
tert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 21338815
(2,4-dinitrophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamic acid
CID 166060976
tert-butyl 4-[[3-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 55986626
tert-butyl 4-[(2S)-1-(2,4-dinitrophenyl)-3-oxopropan-2-yl]piperidine-1-carboxylate
CID 102050218
tert-butyl 4-[1-[4-(dimethylsulfamoyl)phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 59178971
tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate
CID 172578298
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-[4-bromo-N-(2-methylpropyl)-2-nitroanilino]piperidine-1-carboxylate
CID 135157941
tert-butyl 4-[(S)-(4-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carboxylate
CID 155162949
tert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate
CID 86612986

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R)-1-[methyl-(3-methyl-4-nitrophenyl)sulfonylamino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1R)-1-[methyl-(3-methyl-4-nitrophenyl)sulfonylamino]ethyl]piperidine-1-carboxylate (CID 167339874) is tert-butyl 4-[(1R)-1-[methyl-(3-methyl-4-nitrophenyl)sulfonylamino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1R)-1-[methyl-(3-methyl-4-nitrophenyl)sulfonylamino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1R)-1-[methyl-(3-methyl-4-nitrophenyl)sulfonylamino]ethyl]piperidine-1-carboxylate is Cc1cc(S(=O)(=O)N(C)[C@H](C)C2CCN(C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 4-[(1R)-1-[methyl-(3-methyl-4-nitrophenyl)sulfonylamino]ethyl]piperidine-1-carboxylate?
The InChIKey is ALYYDAULJXHCLY-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H31N3O6S/c1-14-13-17(7-8-18(14)23(25)26)30(27,28)21(6)15(2)16-9-11-22(12-10-16)19(24)29-20(3,4)5/h7-8,13,15-16H,9-12H2,1-6H3/t15-/m1/s1.
What are the key properties of tert-butyl 4-[(1R)-1-[methyl-(3-methyl-4-nitrophenyl)sulfonylamino]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[(1R)-1-[methyl-(3-methyl-4-nitrophenyl)sulfonylamino]ethyl]piperidine-1-carboxylate has a molecular weight of 441.55 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R)-1-[methyl-(3-methyl-4-nitrophenyl)sulfonylamino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 167339874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).