[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate

C27H35F3N2O6 — CID 131968791

IUPAC[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCC1(C)C2CCC1(C)[C@H](OC(=O)C1CCCN1C(=O)C(NC(=O)C(O)Cc1ccc(O)cc1)C(F)(F)F)C2
InChIInChI=1S/C27H35F3N2O6/c1-25(2)16-10-11-26(25,3)20(14-16)38-24(37)18-5-4-12-32(18)23(36)21(27(28,29)30)31-22(35)19(34)13-15-6-8-17(33)9-7-15/h6-9,16,18-21,33-34H,4-5,10-14H2,1-3H3,(H,31,35)/t16?,18?,19?,20-,21?,26?/m1/s1
InChIKeyILXHKTAVPHZSCK-NQEANZSGSA-N
MW540.58 g/mol
LogP3.09
Rot. Bonds7

About [(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate

[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 131968791) has the molecular formula C27H35F3N2O6 and a molecular weight of 540.58 g/mol. Its IUPAC name is [(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID131968791
Molecular FormulaC27H35F3N2O6
Molecular Weight540.58 g/mol
Exact Mass540.24
IUPAC Name[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCC1(C)C2CCC1(C)[C@H](OC(=O)C1CCCN1C(=O)C(NC(=O)C(O)Cc1ccc(O)cc1)C(F)(F)F)C2
InChIInChI=1S/C27H35F3N2O6/c1-25(2)16-10-11-26(25,3)20(14-16)38-24(37)18-5-4-12-32(18)23(36)21(27(28,29)30)31-22(35)19(34)13-15-6-8-17(33)9-7-15/h6-9,16,18-21,33-34H,4-5,10-14H2,1-3H3,(H,31,35)/t16?,18?,19?,20-,21?,26?/m1/s1
InChIKeyILXHKTAVPHZSCK-NQEANZSGSA-N
XLogP3.09
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.58
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of [(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate (CID 131968791) is [(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate is CC1(C)C2CCC1(C)[C@H](OC(=O)C1CCCN1C(=O)C(NC(=O)C(O)Cc1ccc(O)cc1)C(F)(F)F)C2.
What is the InChIKey of [(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is ILXHKTAVPHZSCK-NQEANZSGSA-N. The full InChI is InChI=1S/C27H35F3N2O6/c1-25(2)16-10-11-26(25,3)20(14-16)38-24(37)18-5-4-12-32(18)23(36)21(27(28,29)30)31-22(35)19(34)13-15-6-8-17(33)9-7-15/h6-9,16,18-21,33-34H,4-5,10-14H2,1-3H3,(H,31,35)/t16?,18?,19?,20-,21?,26?/m1/s1.
What are the key properties of [(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 540.58 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 131968791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).