(2R)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxylate

C12H13N2O6S- — CID 6946056

IUPAC(2R)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxylate
SMILESO=C([O-])[C@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O6S/c15-12(16)11-3-1-2-8-13(11)21(19,20)10-6-4-9(5-7-10)14(17)18/h4-7,11H,1-3,8H2,(H,15,16)/p-1/t11-/m1/s1
InChIKeyXIEJNYFIRWWUEH-LLVKDONJSA-M
MW313.31 g/mol
LogP-0.11
Rot. Bonds4

About (2R)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxylate

(2R)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 6946056) has the molecular formula C12H13N2O6S- and a molecular weight of 313.31 g/mol. Its IUPAC name is (2R)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Name(2R)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxylate
PubChem CID6946056
Molecular FormulaC12H13N2O6S-
Molecular Weight313.31 g/mol
Exact Mass313.05
IUPAC Name(2R)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxylate
SMILESO=C([O-])[C@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O6S/c15-12(16)11-3-1-2-8-13(11)21(19,20)10-6-4-9(5-7-10)14(17)18/h4-7,11H,1-3,8H2,(H,15,16)/p-1/t11-/m1/s1
InChIKeyXIEJNYFIRWWUEH-LLVKDONJSA-M
XLogP-0.11
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 5-0.11
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

(2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779289
1-(4-nitrophenyl)sulfonyl-N-propylpiperidine-2-carboxamide
CID 42949047
(2R)-N-[(2S)-butan-2-yl]-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxamide
CID 51933897
[1-(4-nitrophenyl)sulfonylpiperidin-2-yl]methyl acetate
CID 102353451
2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 2787058
(2R)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylate
CID 7058608
1-(4-carboxylatophenyl)sulfonylpyrrolidine-2-carboxylate
CID 3622357
N-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxamide
CID 42949023
(4-nitrophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42990335
(2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105454
(4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 1077245
(1-methylsulfonylpiperidin-2-yl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 24583608

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of (2R)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxylate (CID 6946056) is (2R)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for (2R)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for (2R)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxylate is O=C([O-])[C@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is XIEJNYFIRWWUEH-LLVKDONJSA-M. The full InChI is InChI=1S/C12H14N2O6S/c15-12(16)11-3-1-2-8-13(11)21(19,20)10-6-4-9(5-7-10)14(17)18/h4-7,11H,1-3,8H2,(H,15,16)/p-1/t11-/m1/s1.
What are the key properties of (2R)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxylate?
(2R)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 313.31 g/mol, XLogP of -0.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 6946056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).