(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]azetidine-3-carbonyl]pyrrolidine-2-carboxylate

C28H38N2O7 — CID 130433902

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]azetidine-3-carbonyl]pyrrolidine-2-carboxylate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]azetidine-3-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 130433902) has the molecular formula C28H38N2O7 and a molecular weight of 514.62 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]azetidine-3-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]azetidine-3-carbonyl]pyrrolidine-2-carboxylate
• PubChem CID: 130433902
• Molecular Formula: C28H38N2O7
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.27
• IUPAC Name: (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]azetidine-3-carbonyl]pyrrolidine-2-carboxylate
• SMILES: CC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)C1CN(C(=O)C(O)Cc3ccc(O)c(O)c3)C1)C2
• InChI: InChI=1S/C28H38N2O7/c1-27(2)18-8-9-28(27,3)23(13-18)37-26(36)19-5-4-10-30(19)24(34)17-14-29(15-17)25(35)22(33)12-16-6-7-20(31)21(32)11-16/h6-7,11,17-19,22-23,31-33H,4-5,8-10,12-15H2,1-3H3
• InChIKey: OWROLAFBTVUGBR-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 127.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]azetidine-3-carbonyl]pyrrolidine-2-carboxylate?

The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]azetidine-3-carbonyl]pyrrolidine-2-carboxylate (CID 130433902) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]azetidine-3-carbonyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]azetidine-3-carbonyl]pyrrolidine-2-carboxylate?

The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]azetidine-3-carbonyl]pyrrolidine-2-carboxylate is CC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)C1CN(C(=O)C(O)Cc3ccc(O)c(O)c3)C1)C2.

What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]azetidine-3-carbonyl]pyrrolidine-2-carboxylate?

The InChIKey is OWROLAFBTVUGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O7/c1-27(2)18-8-9-28(27,3)23(13-18)37-26(36)19-5-4-10-30(19)24(34)17-14-29(15-17)25(35)22(33)12-16-6-7-20(31)21(32)11-16/h6-7,11,17-19,22-23,31-33H,4-5,8-10,12-15H2,1-3H3.

What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]azetidine-3-carbonyl]pyrrolidine-2-carboxylate?

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]azetidine-3-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 514.62 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]azetidine-3-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 130433902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).