tert-butyl 4-[(5-nitro-2-pyridinyl)sulfonyl]piperidine-1-carboxylate

C15H21N3O6S — CID 71629955

IUPACtert-butyl 4-[(5-nitro-2-pyridinyl)sulfonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C15H21N3O6S/c1-15(2,3)24-14(19)17-8-6-12(7-9-17)25(22,23)13-5-4-11(10-16-13)18(20)21/h4-5,10,12H,6-9H2,1-3H3
InChIKeyDCJPVQQAUQWDDY-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.16
Rot. Bonds3

About tert-butyl 4-[(5-nitro-2-pyridinyl)sulfonyl]piperidine-1-carboxylate

tert-butyl 4-[(5-nitro-2-pyridinyl)sulfonyl]piperidine-1-carboxylate (PubChem CID 71629955) has the molecular formula C15H21N3O6S and a molecular weight of 371.42 g/mol. Its IUPAC name is tert-butyl 4-[(5-nitro-2-pyridinyl)sulfonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-nitro-2-pyridinyl)sulfonyl]piperidine-1-carboxylate
PubChem CID71629955
Molecular FormulaC15H21N3O6S
Molecular Weight371.42 g/mol
Exact Mass371.12
IUPAC Nametert-butyl 4-[(5-nitro-2-pyridinyl)sulfonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C15H21N3O6S/c1-15(2,3)24-14(19)17-8-6-12(7-9-17)25(22,23)13-5-4-11(10-16-13)18(20)21/h4-5,10,12H,6-9H2,1-3H3
InChIKeyDCJPVQQAUQWDDY-UHFFFAOYSA-N
XLogP2.16
TPSA119.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.16
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-(6-nitroquinoxalin-2-yl)sulfonylpiperidine-1-carboxylate
CID 71629961
tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71630071
tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine
CID 156566035
tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;chloride;hydrochloride
CID 159517024
tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 56777238
tert-butyl (3S)-3-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97172558
tert-butyl (3R)-3-[(5-methyl-2-pyridinyl)sulfonyl]piperidine-1-carboxylate
CID 97176448
tert-butyl 4-(5-nitro-2-pyridinyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 52937268
tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperazine-1-carboxylate
CID 169188280
tert-butyl 4-[3-[(5-nitro-2-pyridinyl)amino]propyl]piperazine-1-carboxylate
CID 47038402
tert-butyl (3R)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfonyl]pyrrolidine-1-carboxylate
CID 71629580
tert-butyl 4-(2-cyanophenyl)sulfonylpiperidine-1-carboxylate
CID 53404123

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-nitro-2-pyridinyl)sulfonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-nitro-2-pyridinyl)sulfonyl]piperidine-1-carboxylate (CID 71629955) is tert-butyl 4-[(5-nitro-2-pyridinyl)sulfonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-nitro-2-pyridinyl)sulfonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-nitro-2-pyridinyl)sulfonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of tert-butyl 4-[(5-nitro-2-pyridinyl)sulfonyl]piperidine-1-carboxylate?
The InChIKey is DCJPVQQAUQWDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O6S/c1-15(2,3)24-14(19)17-8-6-12(7-9-17)25(22,23)13-5-4-11(10-16-13)18(20)21/h4-5,10,12H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[(5-nitro-2-pyridinyl)sulfonyl]piperidine-1-carboxylate?
tert-butyl 4-[(5-nitro-2-pyridinyl)sulfonyl]piperidine-1-carboxylate has a molecular weight of 371.42 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-nitro-2-pyridinyl)sulfonyl]piperidine-1-carboxylate is sourced from PubChem (CID 71629955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).