(3S)-1-(2-nitrophenoxy)sulfonylpiperidine-3-carboxylate

C12H13N2O7S- — CID 7771797

IUPAC(3S)-1-(2-nitrophenoxy)sulfonylpiperidine-3-carboxylate
SMILESO=C([O-])[C@H]1CCCN(S(=O)(=O)Oc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H14N2O7S/c15-12(16)9-4-3-7-13(8-9)22(19,20)21-11-6-2-1-5-10(11)14(17)18/h1-2,5-6,9H,3-4,7-8H2,(H,15,16)/p-1/t9-/m0/s1
InChIKeyFIGINQJEXLIFPI-VIFPVBQESA-M
MW329.31 g/mol
LogP-0.32
Rot. Bonds5

About (3S)-1-(2-nitrophenoxy)sulfonylpiperidine-3-carboxylate

(3S)-1-(2-nitrophenoxy)sulfonylpiperidine-3-carboxylate (PubChem CID 7771797) has the molecular formula C12H13N2O7S- and a molecular weight of 329.31 g/mol. Its IUPAC name is (3S)-1-(2-nitrophenoxy)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name(3S)-1-(2-nitrophenoxy)sulfonylpiperidine-3-carboxylate
PubChem CID7771797
Molecular FormulaC12H13N2O7S-
Molecular Weight329.31 g/mol
Exact Mass329.04
IUPAC Name(3S)-1-(2-nitrophenoxy)sulfonylpiperidine-3-carboxylate
SMILESO=C([O-])[C@H]1CCCN(S(=O)(=O)Oc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H14N2O7S/c15-12(16)9-4-3-7-13(8-9)22(19,20)21-11-6-2-1-5-10(11)14(17)18/h1-2,5-6,9H,3-4,7-8H2,(H,15,16)/p-1/t9-/m0/s1
InChIKeyFIGINQJEXLIFPI-VIFPVBQESA-M
XLogP-0.32
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 5-0.32
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

(3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate
CID 7058472
N-hexan-3-yl-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide
CID 143174100
2-methyl-1-(2-nitrophenoxy)piperidine
CID 12720965
(3S)-1-(4-aminophenyl)sulfonylpiperidine-3-carboxylate
CID 6951914
1-(2-nitrophenyl)sulfonylpiperidin-3-ol
CID 3785315
1-(2-nitrophenyl)ethyl 1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 47076075
(3R)-1-ethylsulfonyl-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
CID 125145391
methyl N-(2-nitrophenoxy)sulfonylcarbamate
CID 110191137
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 38390679
[2-(2-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46512177
1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 45475685
cyclohexyl-(2-nitrophenyl)methanone
CID 82116139

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-nitrophenoxy)sulfonylpiperidine-3-carboxylate?
The IUPAC name of (3S)-1-(2-nitrophenoxy)sulfonylpiperidine-3-carboxylate (CID 7771797) is (3S)-1-(2-nitrophenoxy)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for (3S)-1-(2-nitrophenoxy)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for (3S)-1-(2-nitrophenoxy)sulfonylpiperidine-3-carboxylate is O=C([O-])[C@H]1CCCN(S(=O)(=O)Oc2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of (3S)-1-(2-nitrophenoxy)sulfonylpiperidine-3-carboxylate?
The InChIKey is FIGINQJEXLIFPI-VIFPVBQESA-M. The full InChI is InChI=1S/C12H14N2O7S/c15-12(16)9-4-3-7-13(8-9)22(19,20)21-11-6-2-1-5-10(11)14(17)18/h1-2,5-6,9H,3-4,7-8H2,(H,15,16)/p-1/t9-/m0/s1.
What are the key properties of (3S)-1-(2-nitrophenoxy)sulfonylpiperidine-3-carboxylate?
(3S)-1-(2-nitrophenoxy)sulfonylpiperidine-3-carboxylate has a molecular weight of 329.31 g/mol, XLogP of -0.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-nitrophenoxy)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 7771797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).