(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carboxylate

C27H35F3N2O5 — CID 130433916

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)C(NC(=O)C(O)Cc1ccccc1)C(F)(F)F)C2
InChIInChI=1S/C27H35F3N2O5/c1-25(2)17-11-12-26(25,3)20(15-17)37-24(36)18-10-7-13-32(18)23(35)21(27(28,29)30)31-22(34)19(33)14-16-8-5-4-6-9-16/h4-6,8-9,17-21,33H,7,10-15H2,1-3H3,(H,31,34)
InChIKeyHYGIQCQQVGHSLF-UHFFFAOYSA-N
MW524.58 g/mol
LogP3.39
Rot. Bonds7

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carboxylate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 130433916) has the molecular formula C27H35F3N2O5 and a molecular weight of 524.58 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID130433916
Molecular FormulaC27H35F3N2O5
Molecular Weight524.58 g/mol
Exact Mass524.25
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)C(NC(=O)C(O)Cc1ccccc1)C(F)(F)F)C2
InChIInChI=1S/C27H35F3N2O5/c1-25(2)17-11-12-26(25,3)20(15-17)37-24(36)18-10-7-13-32(18)23(35)21(27(28,29)30)31-22(34)19(33)14-16-8-5-4-6-9-16/h4-6,8-9,17-21,33H,7,10-15H2,1-3H3,(H,31,34)
InChIKeyHYGIQCQQVGHSLF-UHFFFAOYSA-N
XLogP3.39
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carboxylate (CID 130433916) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carboxylate is CC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)C(NC(=O)C(O)Cc1ccccc1)C(F)(F)F)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is HYGIQCQQVGHSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N2O5/c1-25(2)17-11-12-26(25,3)20(15-17)37-24(36)18-10-7-13-32(18)23(35)21(27(28,29)30)31-22(34)19(33)14-16-8-5-4-6-9-16/h4-6,8-9,17-21,33H,7,10-15H2,1-3H3,(H,31,34).
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carboxylate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 524.58 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 130433916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).