methyl 2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-nitrobenzoate

C14H18N2O6S — CID 127266884

IUPACmethyl 2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCCC1(C)C
InChIInChI=1S/C14H18N2O6S/c1-14(2)8-5-9-15(14)23(20,21)12-10(13(17)22-3)6-4-7-11(12)16(18)19/h4,6-7H,5,8-9H2,1-3H3
InChIKeyHAQHCHKGAFICNR-UHFFFAOYSA-N
MW342.37 g/mol
LogP1.94
Rot. Bonds4

About methyl 2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-nitrobenzoate

methyl 2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-nitrobenzoate (PubChem CID 127266884) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is methyl 2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-nitrobenzoate
PubChem CID127266884
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Namemethyl 2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCCC1(C)C
InChIInChI=1S/C14H18N2O6S/c1-14(2)8-5-9-15(14)23(20,21)12-10(13(17)22-3)6-4-7-11(12)16(18)19/h4,6-7H,5,8-9H2,1-3H3
InChIKeyHAQHCHKGAFICNR-UHFFFAOYSA-N
XLogP1.94
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.94
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-nitrobenzoate?
The IUPAC name of methyl 2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-nitrobenzoate (CID 127266884) is methyl 2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-nitrobenzoate.
What is the SMILES notation for methyl 2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-nitrobenzoate?
The canonical SMILES for methyl 2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-nitrobenzoate is COC(=O)c1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCCC1(C)C.
What is the InChIKey of methyl 2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-nitrobenzoate?
The InChIKey is HAQHCHKGAFICNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-14(2)8-5-9-15(14)23(20,21)12-10(13(17)22-3)6-4-7-11(12)16(18)19/h4,6-7H,5,8-9H2,1-3H3.
What are the key properties of methyl 2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-nitrobenzoate?
methyl 2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-nitrobenzoate has a molecular weight of 342.37 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-nitrobenzoate is sourced from PubChem (CID 127266884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).