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

C18H25NO2 — CID 5133457

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-anilinoacetate
SMILESCC1(C)C2CCC1(C)C(OC(=O)CNc1ccccc1)C2
InChIInChI=1S/C18H25NO2/c1-17(2)13-9-10-18(17,3)15(11-13)21-16(20)12-19-14-7-5-4-6-8-14/h4-8,13,15,19H,9-12H2,1-3H3
InChIKeyVWXHTADNWYJLIR-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.86
Rot. Bonds4

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

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-anilinoacetate (PubChem CID 5133457) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-anilinoacetate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-anilinoacetate
PubChem CID5133457
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-anilinoacetate
SMILESCC1(C)C2CCC1(C)C(OC(=O)CNc1ccccc1)C2
InChIInChI=1S/C18H25NO2/c1-17(2)13-9-10-18(17,3)15(11-13)21-16(20)12-19-14-7-5-4-6-8-14/h4-8,13,15,19H,9-12H2,1-3H3
InChIKeyVWXHTADNWYJLIR-UHFFFAOYSA-N
XLogP3.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-anilinoacetate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-anilinoacetate (CID 5133457) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-anilinoacetate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-anilinoacetate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-anilinoacetate is CC1(C)C2CCC1(C)C(OC(=O)CNc1ccccc1)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-anilinoacetate?
The InChIKey is VWXHTADNWYJLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-17(2)13-9-10-18(17,3)15(11-13)21-16(20)12-19-14-7-5-4-6-8-14/h4-8,13,15,19H,9-12H2,1-3H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-anilinoacetate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-anilinoacetate has a molecular weight of 287.40 g/mol, XLogP of 3.86, 4 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-anilinoacetate is sourced from PubChem (CID 5133457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).