(3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate

C12H13N2O6S- — CID 7058472

IUPAC(3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate
SMILESO=C([O-])[C@H]1CCCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H14N2O6S/c15-12(16)9-3-2-6-13(8-9)21(19,20)11-5-1-4-10(7-11)14(17)18/h1,4-5,7,9H,2-3,6,8H2,(H,15,16)/p-1/t9-/m0/s1
InChIKeyAVATZSJXFSPYLU-VIFPVBQESA-M
MW313.31 g/mol
LogP-0.25
Rot. Bonds4

About (3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate

(3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 7058472) has the molecular formula C12H13N2O6S- and a molecular weight of 313.31 g/mol. Its IUPAC name is (3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name(3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID7058472
Molecular FormulaC12H13N2O6S-
Molecular Weight313.31 g/mol
Exact Mass313.05
IUPAC Name(3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate
SMILESO=C([O-])[C@H]1CCCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H14N2O6S/c15-12(16)9-3-2-6-13(8-9)21(19,20)11-5-1-4-10(7-11)14(17)18/h1,4-5,7,9H,2-3,6,8H2,(H,15,16)/p-1/t9-/m0/s1
InChIKeyAVATZSJXFSPYLU-VIFPVBQESA-M
XLogP-0.25
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 ≤ 5-0.25
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

cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924343
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxamide
CID 41144914
2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867940
2-[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 104626314
(3S)-1-(4-aminophenyl)sulfonylpiperidine-3-carboxylate
CID 6951914
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-3-carboxylate
CID 7130575
3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 171592449
1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120998710
(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 104976600
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
1-(4-chlorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-3-carboxamide
CID 24624701
morpholin-4-yl-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone
CID 3230698

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of (3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate (CID 7058472) is (3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for (3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for (3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate is O=C([O-])[C@H]1CCCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of (3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is AVATZSJXFSPYLU-VIFPVBQESA-M. The full InChI is InChI=1S/C12H14N2O6S/c15-12(16)9-3-2-6-13(8-9)21(19,20)11-5-1-4-10(7-11)14(17)18/h1,4-5,7,9H,2-3,6,8H2,(H,15,16)/p-1/t9-/m0/s1.
What are the key properties of (3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate?
(3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 313.31 g/mol, XLogP of -0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 7058472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).