(6S)-5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid

C28H34FNO4 — CID 118653867

About (6S)-5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid

(6S)-5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid (PubChem CID 118653867) has the molecular formula C28H34FNO4 and a molecular weight of 467.58 g/mol. Its IUPAC name is (6S)-5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
• PubChem CID: 118653867
• Molecular Formula: C28H34FNO4
• Molecular Weight: 467.58 g/mol
• Exact Mass: 467.25
• IUPAC Name: (6S)-5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
• SMILES: O=C(O)[C@@H]1CC2(CC2)CN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
• InChI: InChI=1S/C28H34FNO4/c29-22-9-24(34-15-28-10-16-5-17(11-28)7-18(6-16)12-28)20(19-1-2-19)8-21(22)25(31)30-14-27(3-4-27)13-23(30)26(32)33/h8-9,16-19,23H,1-7,10-15H2,(H,32,33)/t16?,17?,18?,23-,28?/m0/s1
• InChIKey: CDKGJACTLXWSNW-NQVSCAQBSA-N
• XLogP: 5.38
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.58
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (6S)-5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?

The IUPAC name of (6S)-5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid (CID 118653867) is (6S)-5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid.

What is the SMILES notation for (6S)-5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?

The canonical SMILES for (6S)-5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid is O=C(O)[C@@H]1CC2(CC2)CN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.

What is the InChIKey of (6S)-5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?

The InChIKey is CDKGJACTLXWSNW-NQVSCAQBSA-N. The full InChI is InChI=1S/C28H34FNO4/c29-22-9-24(34-15-28-10-16-5-17(11-28)7-18(6-16)12-28)20(19-1-2-19)8-21(22)25(31)30-14-27(3-4-27)13-23(30)26(32)33/h8-9,16-19,23H,1-7,10-15H2,(H,32,33)/t16?,17?,18?,23-,28?/m0/s1.

What are the key properties of (6S)-5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?

(6S)-5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid has a molecular weight of 467.58 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid is sourced from PubChem (CID 118653867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).