(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propanoyl]pyrrolidine-2-carboxylate

C28H35F3N2O6 — CID 130433957

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCOc1cc(/C=C/C(=O)NC(C(=O)N2CCCC2C(=O)OC2CC3CCC2(C)C3(C)C)C(F)(F)F)ccc1O
InChIInChI=1S/C28H35F3N2O6/c1-26(2)17-11-12-27(26,3)21(15-17)39-25(37)18-6-5-13-33(18)24(36)23(28(29,30)31)32-22(35)10-8-16-7-9-19(34)20(14-16)38-4/h7-10,14,17-18,21,23,34H,5-6,11-13,15H2,1-4H3,(H,32,35)/b10-8+
InChIKeyRKCMQRADOSNRPK-CSKARUKUSA-N
MW552.59 g/mol
LogP4.21
Rot. Bonds7

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propanoyl]pyrrolidine-2-carboxylate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 130433957) has the molecular formula C28H35F3N2O6 and a molecular weight of 552.59 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]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-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID130433957
Molecular FormulaC28H35F3N2O6
Molecular Weight552.59 g/mol
Exact Mass552.24
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCOc1cc(/C=C/C(=O)NC(C(=O)N2CCCC2C(=O)OC2CC3CCC2(C)C3(C)C)C(F)(F)F)ccc1O
InChIInChI=1S/C28H35F3N2O6/c1-26(2)17-11-12-27(26,3)21(15-17)39-25(37)18-6-5-13-33(18)24(36)23(28(29,30)31)32-22(35)10-8-16-7-9-19(34)20(14-16)38-4/h7-10,14,17-18,21,23,34H,5-6,11-13,15H2,1-4H3,(H,32,35)/b10-8+
InChIKeyRKCMQRADOSNRPK-CSKARUKUSA-N
XLogP4.21
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.59
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-[3,3,3-trifluoro-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]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-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propanoyl]pyrrolidine-2-carboxylate (CID 130433957) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]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-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]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-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propanoyl]pyrrolidine-2-carboxylate is COc1cc(/C=C/C(=O)NC(C(=O)N2CCCC2C(=O)OC2CC3CCC2(C)C3(C)C)C(F)(F)F)ccc1O.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is RKCMQRADOSNRPK-CSKARUKUSA-N. The full InChI is InChI=1S/C28H35F3N2O6/c1-26(2)17-11-12-27(26,3)21(15-17)39-25(37)18-6-5-13-33(18)24(36)23(28(29,30)31)32-22(35)10-8-16-7-9-19(34)20(14-16)38-4/h7-10,14,17-18,21,23,34H,5-6,11-13,15H2,1-4H3,(H,32,35)/b10-8+.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 552.59 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 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-[3,3,3-trifluoro-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 130433957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).