3-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-methylbenzoic acid

C30H33N3O5 — CID 134528874

About 3-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-methylbenzoic acid

3-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-methylbenzoic acid (PubChem CID 134528874) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is 3-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-methylbenzoic acid
• PubChem CID: 134528874
• Molecular Formula: C30H33N3O5
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.24
• IUPAC Name: 3-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-methylbenzoic acid
• SMILES: Cc1ccccc1-c1noc(C2CC2)c1COC1CC2CCC(C1)N2C(=O)Nc1cccc(C(=O)O)c1C
• InChI: InChI=1S/C30H33N3O5/c1-17-6-3-4-7-23(17)27-25(28(38-32-27)19-10-11-19)16-37-22-14-20-12-13-21(15-22)33(20)30(36)31-26-9-5-8-24(18(26)2)29(34)35/h3-9,19-22H,10-16H2,1-2H3,(H,31,36)(H,34,35)
• InChIKey: CASJCEZUHRWLEH-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 104.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-methylbenzoic acid?

The IUPAC name of 3-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-methylbenzoic acid (CID 134528874) is 3-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-methylbenzoic acid.

What is the SMILES notation for 3-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-methylbenzoic acid?

The canonical SMILES for 3-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-methylbenzoic acid is Cc1ccccc1-c1noc(C2CC2)c1COC1CC2CCC(C1)N2C(=O)Nc1cccc(C(=O)O)c1C.

What is the InChIKey of 3-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-methylbenzoic acid?

The InChIKey is CASJCEZUHRWLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-17-6-3-4-7-23(17)27-25(28(38-32-27)19-10-11-19)16-37-22-14-20-12-13-21(15-22)33(20)30(36)31-26-9-5-8-24(18(26)2)29(34)35/h3-9,19-22H,10-16H2,1-2H3,(H,31,36)(H,34,35).

What are the key properties of 3-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-methylbenzoic acid?

3-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-methylbenzoic acid has a molecular weight of 515.61 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 134528874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).