tert-butyl 4-[(3-nitro-2-pyridinyl)sulfonylmethyl]piperidine-1-carboxylate

C16H23N3O6S — CID 71630380

IUPACtert-butyl 4-[(3-nitro-2-pyridinyl)sulfonylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H23N3O6S/c1-16(2,3)25-15(20)18-9-6-12(7-10-18)11-26(23,24)14-13(19(21)22)5-4-8-17-14/h4-5,8,12H,6-7,9-11H2,1-3H3
InChIKeyIWACEADTXUICBJ-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.41
Rot. Bonds4

About tert-butyl 4-[(3-nitro-2-pyridinyl)sulfonylmethyl]piperidine-1-carboxylate

tert-butyl 4-[(3-nitro-2-pyridinyl)sulfonylmethyl]piperidine-1-carboxylate (PubChem CID 71630380) has the molecular formula C16H23N3O6S and a molecular weight of 385.44 g/mol. Its IUPAC name is tert-butyl 4-[(3-nitro-2-pyridinyl)sulfonylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-nitro-2-pyridinyl)sulfonylmethyl]piperidine-1-carboxylate
PubChem CID71630380
Molecular FormulaC16H23N3O6S
Molecular Weight385.44 g/mol
Exact Mass385.13
IUPAC Nametert-butyl 4-[(3-nitro-2-pyridinyl)sulfonylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H23N3O6S/c1-16(2,3)25-15(20)18-9-6-12(7-10-18)11-26(23,24)14-13(19(21)22)5-4-8-17-14/h4-5,8,12H,6-7,9-11H2,1-3H3
InChIKeyIWACEADTXUICBJ-UHFFFAOYSA-N
XLogP2.41
TPSA119.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[(R)-(3-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97171452
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 97171397
tert-butyl (3R)-3-[(3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97171290
tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 53255950
tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 97176154
tert-butyl (3S)-3-[methyl-(3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71646778
tert-butyl (3R)-3-[[(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 86318245
tert-butyl (3S)-3-[[methyl-(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 97167307
tert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate
CID 86612986
tert-butyl 4-[(6-chloropyridazin-3-yl)sulfonylmethyl]piperidine-1-carboxylate
CID 71630392
tert-butyl 4-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperidine-1-carboxylate
CID 67271625
tert-butyl (3R)-3-[(3-methylpyrazin-2-yl)sulfonylmethyl]piperidine-1-carboxylate
CID 97176149

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-nitro-2-pyridinyl)sulfonylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-nitro-2-pyridinyl)sulfonylmethyl]piperidine-1-carboxylate (CID 71630380) is tert-butyl 4-[(3-nitro-2-pyridinyl)sulfonylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-nitro-2-pyridinyl)sulfonylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-nitro-2-pyridinyl)sulfonylmethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2ncccc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 4-[(3-nitro-2-pyridinyl)sulfonylmethyl]piperidine-1-carboxylate?
The InChIKey is IWACEADTXUICBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6S/c1-16(2,3)25-15(20)18-9-6-12(7-10-18)11-26(23,24)14-13(19(21)22)5-4-8-17-14/h4-5,8,12H,6-7,9-11H2,1-3H3.
What are the key properties of tert-butyl 4-[(3-nitro-2-pyridinyl)sulfonylmethyl]piperidine-1-carboxylate?
tert-butyl 4-[(3-nitro-2-pyridinyl)sulfonylmethyl]piperidine-1-carboxylate has a molecular weight of 385.44 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-nitro-2-pyridinyl)sulfonylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71630380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).