3-[(3R)-3-[1-[7-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-1,2-benzoxazol-5-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

C29H33Cl2N3O4 — CID 176979153

About 3-[(3R)-3-[1-[7-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-1,2-benzoxazol-5-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

3-[(3R)-3-[1-[7-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-1,2-benzoxazol-5-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 176979153) has the molecular formula C29H33Cl2N3O4 and a molecular weight of 558.51 g/mol. Its IUPAC name is 3-[(3R)-3-[1-[7-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-1,2-benzoxazol-5-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(3R)-3-[1-[7-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-1,2-benzoxazol-5-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
• PubChem CID: 176979153
• Molecular Formula: C29H33Cl2N3O4
• Molecular Weight: 558.51 g/mol
• Exact Mass: 557.18
• IUPAC Name: 3-[(3R)-3-[1-[7-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-1,2-benzoxazol-5-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
• SMILES: C[C@@H](Oc1cc(N2CC([C@H]3CCCN(C4CC(C)(C(=O)O)C4)C3)C2)cc2cnoc12)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C29H33Cl2N3O4/c1-17(24-6-5-21(30)9-25(24)31)37-26-10-22(8-19-13-32-38-27(19)26)34-15-20(16-34)18-4-3-7-33(14-18)23-11-29(2,12-23)28(35)36/h5-6,8-10,13,17-18,20,23H,3-4,7,11-12,14-16H2,1-2H3,(H,35,36)/t17-,18+,23?,29?/m1/s1
• InChIKey: GBHFYYKSDQBHTC-QAUSGGCUSA-N
• XLogP: 6.68
• TPSA: 79.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.51
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[1-[7-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-1,2-benzoxazol-5-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The IUPAC name of 3-[(3R)-3-[1-[7-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-1,2-benzoxazol-5-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (CID 176979153) is 3-[(3R)-3-[1-[7-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-1,2-benzoxazol-5-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[(3R)-3-[1-[7-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-1,2-benzoxazol-5-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[(3R)-3-[1-[7-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-1,2-benzoxazol-5-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is C[C@@H](Oc1cc(N2CC([C@H]3CCCN(C4CC(C)(C(=O)O)C4)C3)C2)cc2cnoc12)c1ccc(Cl)cc1Cl.

What is the InChIKey of 3-[(3R)-3-[1-[7-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-1,2-benzoxazol-5-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The InChIKey is GBHFYYKSDQBHTC-QAUSGGCUSA-N. The full InChI is InChI=1S/C29H33Cl2N3O4/c1-17(24-6-5-21(30)9-25(24)31)37-26-10-22(8-19-13-32-38-27(19)26)34-15-20(16-34)18-4-3-7-33(14-18)23-11-29(2,12-23)28(35)36/h5-6,8-10,13,17-18,20,23H,3-4,7,11-12,14-16H2,1-2H3,(H,35,36)/t17-,18+,23?,29?/m1/s1.

What are the key properties of 3-[(3R)-3-[1-[7-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-1,2-benzoxazol-5-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

3-[(3R)-3-[1-[7-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-1,2-benzoxazol-5-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 558.51 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-[1-[7-[(1R)-1-(2,4-dichlorophenyl)ethoxy]-1,2-benzoxazol-5-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 176979153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).