(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminobenzoate

C17H23NO2 — CID 22750768

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminobenzoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)c1ccccc1N)C2
InChIInChI=1S/C17H23NO2/c1-16(2)11-8-9-17(16,3)14(10-11)20-15(19)12-6-4-5-7-13(12)18/h4-7,11,14H,8-10,18H2,1-3H3
InChIKeyKOTJVSKKXGQEQQ-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.64
Rot. Bonds2

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminobenzoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminobenzoate (PubChem CID 22750768) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminobenzoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminobenzoate
PubChem CID22750768
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminobenzoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)c1ccccc1N)C2
InChIInChI=1S/C17H23NO2/c1-16(2)11-8-9-17(16,3)14(10-11)20-15(19)12-6-4-5-7-13(12)18/h4-7,11,14H,8-10,18H2,1-3H3
InChIKeyKOTJVSKKXGQEQQ-UHFFFAOYSA-N
XLogP3.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminobenzoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminobenzoate (CID 22750768) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminobenzoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminobenzoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminobenzoate is CC1(C)C2CCC1(C)C(OC(=O)c1ccccc1N)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminobenzoate?
The InChIKey is KOTJVSKKXGQEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-16(2)11-8-9-17(16,3)14(10-11)20-15(19)12-6-4-5-7-13(12)18/h4-7,11,14H,8-10,18H2,1-3H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminobenzoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminobenzoate has a molecular weight of 273.38 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminobenzoate is sourced from PubChem (CID 22750768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).