(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-cyano-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate

C28H37N3O7 — CID 130433915

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

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-cyano-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 130433915) has the molecular formula C28H37N3O7 and a molecular weight of 527.62 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-cyano-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-cyano-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 130433915
• Molecular Formula: C28H37N3O7
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.26
• IUPAC Name: (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-cyano-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
• SMILES: CC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)C(CC#N)NC(=O)C(O)Cc1ccc(O)c(O)c1)C2
• InChI: InChI=1S/C28H37N3O7/c1-27(2)17-8-10-28(27,3)23(15-17)38-26(37)19-5-4-12-31(19)25(36)18(9-11-29)30-24(35)22(34)14-16-6-7-20(32)21(33)13-16/h6-7,13,17-19,22-23,32-34H,4-5,8-10,12,14-15H2,1-3H3,(H,30,35)
• InChIKey: OPOWGGVRJRWXKN-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 160.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[3-cyano-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-cyano-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate (CID 130433915) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-cyano-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate.

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

The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-cyano-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate is CC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)C(CC#N)NC(=O)C(O)Cc1ccc(O)c(O)c1)C2.

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

The InChIKey is OPOWGGVRJRWXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O7/c1-27(2)17-8-10-28(27,3)23(15-17)38-26(37)19-5-4-12-31(19)25(36)18(9-11-29)30-24(35)22(34)14-16-6-7-20(32)21(33)13-16/h6-7,13,17-19,22-23,32-34H,4-5,8-10,12,14-15H2,1-3H3,(H,30,35).

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

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-cyano-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 527.62 g/mol, XLogP of 2.15, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-cyano-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 130433915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).