(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[(3,4-dihydroxybenzoyl)amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate

C25H31F3N2O6 — CID 130433925

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[(3,4-dihydroxybenzoyl)amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)C(NC(=O)c1ccc(O)c(O)c1)C(F)(F)F)C2
InChIInChI=1S/C25H31F3N2O6/c1-23(2)14-8-9-24(23,3)18(12-14)36-22(35)15-5-4-10-30(15)21(34)19(25(26,27)28)29-20(33)13-6-7-16(31)17(32)11-13/h6-7,11,14-15,18-19,31-32H,4-5,8-10,12H2,1-3H3,(H,29,33)
InChIKeyAVBIOVARTHRCCA-UHFFFAOYSA-N
MW512.53 g/mol
LogP3.51
Rot. Bonds5

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[(3,4-dihydroxybenzoyl)amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[(3,4-dihydroxybenzoyl)amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate (PubChem CID 130433925) has the molecular formula C25H31F3N2O6 and a molecular weight of 512.53 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[(3,4-dihydroxybenzoyl)amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[(3,4-dihydroxybenzoyl)amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate
PubChem CID130433925
Molecular FormulaC25H31F3N2O6
Molecular Weight512.53 g/mol
Exact Mass512.21
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[(3,4-dihydroxybenzoyl)amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)C(NC(=O)c1ccc(O)c(O)c1)C(F)(F)F)C2
InChIInChI=1S/C25H31F3N2O6/c1-23(2)14-8-9-24(23,3)18(12-14)36-22(35)15-5-4-10-30(15)21(34)19(25(26,27)28)29-20(33)13-6-7-16(31)17(32)11-13/h6-7,11,14-15,18-19,31-32H,4-5,8-10,12H2,1-3H3,(H,29,33)
InChIKeyAVBIOVARTHRCCA-UHFFFAOYSA-N
XLogP3.51
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.53
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[(3,4-dihydroxybenzoyl)amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[(3,4-dihydroxybenzoyl)amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate (CID 130433925) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[(3,4-dihydroxybenzoyl)amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[(3,4-dihydroxybenzoyl)amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[(3,4-dihydroxybenzoyl)amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate is CC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)C(NC(=O)c1ccc(O)c(O)c1)C(F)(F)F)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[(3,4-dihydroxybenzoyl)amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is AVBIOVARTHRCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O6/c1-23(2)14-8-9-24(23,3)18(12-14)36-22(35)15-5-4-10-30(15)21(34)19(25(26,27)28)29-20(33)13-6-7-16(31)17(32)11-13/h6-7,11,14-15,18-19,31-32H,4-5,8-10,12H2,1-3H3,(H,29,33).
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[(3,4-dihydroxybenzoyl)amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[(3,4-dihydroxybenzoyl)amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 512.53 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[(3,4-dihydroxybenzoyl)amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 130433925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).