7-tert-butyl-2-phenylmethoxycarbonyl-7-azoniabicyclo[2.2.1]heptane-7-carboxylic acid

C19H26NO4+ — CID 90413335

IUPAC7-tert-butyl-2-phenylmethoxycarbonyl-7-azoniabicyclo[2.2.1]heptane-7-carboxylic acid
SMILESCC(C)(C)[N+]1(C(=O)O)C2CCC1C(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C19H25NO4/c1-19(2,3)20(18(22)23)14-9-10-16(20)15(11-14)17(21)24-12-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3/p+1
InChIKeyKWPXAPSBOVBPSC-UHFFFAOYSA-O
MW332.42 g/mol
LogP3.57
Rot. Bonds3

About 7-tert-butyl-2-phenylmethoxycarbonyl-7-azoniabicyclo[2.2.1]heptane-7-carboxylic acid

7-tert-butyl-2-phenylmethoxycarbonyl-7-azoniabicyclo[2.2.1]heptane-7-carboxylic acid (PubChem CID 90413335) has the molecular formula C19H26NO4+ and a molecular weight of 332.42 g/mol. Its IUPAC name is 7-tert-butyl-2-phenylmethoxycarbonyl-7-azoniabicyclo[2.2.1]heptane-7-carboxylic acid.

Molecular Properties

Compound Name7-tert-butyl-2-phenylmethoxycarbonyl-7-azoniabicyclo[2.2.1]heptane-7-carboxylic acid
PubChem CID90413335
Molecular FormulaC19H26NO4+
Molecular Weight332.42 g/mol
Exact Mass332.19
IUPAC Name7-tert-butyl-2-phenylmethoxycarbonyl-7-azoniabicyclo[2.2.1]heptane-7-carboxylic acid
SMILESCC(C)(C)[N+]1(C(=O)O)C2CCC1C(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C19H25NO4/c1-19(2,3)20(18(22)23)14-9-10-16(20)15(11-14)17(21)24-12-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3/p+1
InChIKeyKWPXAPSBOVBPSC-UHFFFAOYSA-O
XLogP3.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-phenylmethoxycarbonyl-7-azoniabicyclo[2.2.1]heptane-7-carboxylic acid?
The IUPAC name of 7-tert-butyl-2-phenylmethoxycarbonyl-7-azoniabicyclo[2.2.1]heptane-7-carboxylic acid (CID 90413335) is 7-tert-butyl-2-phenylmethoxycarbonyl-7-azoniabicyclo[2.2.1]heptane-7-carboxylic acid.
What is the SMILES notation for 7-tert-butyl-2-phenylmethoxycarbonyl-7-azoniabicyclo[2.2.1]heptane-7-carboxylic acid?
The canonical SMILES for 7-tert-butyl-2-phenylmethoxycarbonyl-7-azoniabicyclo[2.2.1]heptane-7-carboxylic acid is CC(C)(C)[N+]1(C(=O)O)C2CCC1C(C(=O)OCc1ccccc1)C2.
What is the InChIKey of 7-tert-butyl-2-phenylmethoxycarbonyl-7-azoniabicyclo[2.2.1]heptane-7-carboxylic acid?
The InChIKey is KWPXAPSBOVBPSC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H25NO4/c1-19(2,3)20(18(22)23)14-9-10-16(20)15(11-14)17(21)24-12-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3/p+1.
What are the key properties of 7-tert-butyl-2-phenylmethoxycarbonyl-7-azoniabicyclo[2.2.1]heptane-7-carboxylic acid?
7-tert-butyl-2-phenylmethoxycarbonyl-7-azoniabicyclo[2.2.1]heptane-7-carboxylic acid has a molecular weight of 332.42 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-phenylmethoxycarbonyl-7-azoniabicyclo[2.2.1]heptane-7-carboxylic acid is sourced from PubChem (CID 90413335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).