5-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidine-3-carboxylic acid

C14H18N2O6S — CID 122105895

IUPAC5-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)Cc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H18N2O6S/c1-10-6-12(14(17)18)8-15(7-10)23(21,22)9-11-4-2-3-5-13(11)16(19)20/h2-5,10,12H,6-9H2,1H3,(H,17,18)
InChIKeySHWVCZXNMIVDPG-UHFFFAOYSA-N
MW342.37 g/mol
LogP1.47
Rot. Bonds5

About 5-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidine-3-carboxylic acid

5-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidine-3-carboxylic acid (PubChem CID 122105895) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is 5-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidine-3-carboxylic acid
PubChem CID122105895
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Name5-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)Cc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H18N2O6S/c1-10-6-12(14(17)18)8-15(7-10)23(21,22)9-11-4-2-3-5-13(11)16(19)20/h2-5,10,12H,6-9H2,1H3,(H,17,18)
InChIKeySHWVCZXNMIVDPG-UHFFFAOYSA-N
XLogP1.47
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2,6-dimethyl-4-[(2-nitrophenyl)methylsulfonyl]morpholine
CID 4994526
3-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-ol
CID 114680569
5-methyl-1-(naphthalen-2-ylmethylsulfonyl)piperidine-3-carboxylic acid
CID 122105974
1-(2-cyano-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105869
3-[(2-nitrophenyl)methylsulfonyl]-1,3-thiazolidine-4-carboxylic acid
CID 62021637
1-[(2-chlorophenyl)methylsulfonyl]-3,5-dimethylpiperidine
CID 17257572
1-(4-methoxy-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105513
[1-[(2-nitrophenyl)methylsulfonyl]piperidin-3-yl]methanol
CID 62022024
5-methyl-1-[2-(2-nitroanilino)acetyl]piperidine-3-carboxylic acid
CID 122118577
5-methyl-1-[2-(N-methyl-2-nitroanilino)acetyl]piperidine-3-carboxylic acid
CID 122118063
1-[4-(diethylsulfamoyl)-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid
CID 122107049
5-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105473

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidine-3-carboxylic acid (CID 122105895) is 5-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(S(=O)(=O)Cc2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of 5-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidine-3-carboxylic acid?
The InChIKey is SHWVCZXNMIVDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-10-6-12(14(17)18)8-15(7-10)23(21,22)9-11-4-2-3-5-13(11)16(19)20/h2-5,10,12H,6-9H2,1H3,(H,17,18).
What are the key properties of 5-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidine-3-carboxylic acid?
5-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidine-3-carboxylic acid has a molecular weight of 342.37 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122105895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).