1-(2-methoxycarbonyl-5-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid

C15H18N2O8S — CID 122104511

IUPAC1-(2-methoxycarbonyl-5-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CC(C(=O)O)CCC1C
InChIInChI=1S/C15H18N2O8S/c1-9-3-4-10(14(18)19)8-16(9)26(23,24)13-7-11(17(21)22)5-6-12(13)15(20)25-2/h5-7,9-10H,3-4,8H2,1-2H3,(H,18,19)
InChIKeyZBTSMPVZRRHTCW-UHFFFAOYSA-N
MW386.38 g/mol
LogP1.26
Rot. Bonds5

About 1-(2-methoxycarbonyl-5-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid

1-(2-methoxycarbonyl-5-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid (PubChem CID 122104511) has the molecular formula C15H18N2O8S and a molecular weight of 386.38 g/mol. Its IUPAC name is 1-(2-methoxycarbonyl-5-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxycarbonyl-5-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
PubChem CID122104511
Molecular FormulaC15H18N2O8S
Molecular Weight386.38 g/mol
Exact Mass386.08
IUPAC Name1-(2-methoxycarbonyl-5-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CC(C(=O)O)CCC1C
InChIInChI=1S/C15H18N2O8S/c1-9-3-4-10(14(18)19)8-16(9)26(23,24)13-7-11(17(21)22)5-6-12(13)15(20)25-2/h5-7,9-10H,3-4,8H2,1-2H3,(H,18,19)
InChIKeyZBTSMPVZRRHTCW-UHFFFAOYSA-N
XLogP1.26
TPSA144.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 51.26
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxycarbonyl-5-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2-methoxycarbonyl-5-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid (CID 122104511) is 1-(2-methoxycarbonyl-5-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methoxycarbonyl-5-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methoxycarbonyl-5-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid is COC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CC(C(=O)O)CCC1C.
What is the InChIKey of 1-(2-methoxycarbonyl-5-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The InChIKey is ZBTSMPVZRRHTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O8S/c1-9-3-4-10(14(18)19)8-16(9)26(23,24)13-7-11(17(21)22)5-6-12(13)15(20)25-2/h5-7,9-10H,3-4,8H2,1-2H3,(H,18,19).
What are the key properties of 1-(2-methoxycarbonyl-5-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
1-(2-methoxycarbonyl-5-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid has a molecular weight of 386.38 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxycarbonyl-5-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122104511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).