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

C27H35F3N2O7 — CID 130433951

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)C(NC(=O)C(O)Cc1ccc(O)c(O)c1)C(F)(F)F)C2
InChIInChI=1S/C27H35F3N2O7/c1-25(2)15-8-9-26(25,3)20(13-15)39-24(38)16-5-4-10-32(16)23(37)21(27(28,29)30)31-22(36)19(35)12-14-6-7-17(33)18(34)11-14/h6-7,11,15-16,19-21,33-35H,4-5,8-10,12-13H2,1-3H3,(H,31,36)
InChIKeyUNEAUMAYAZIDQD-UHFFFAOYSA-N
MW556.58 g/mol
LogP2.80
Rot. Bonds7

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

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate (PubChem CID 130433951) has the molecular formula C27H35F3N2O7 and a molecular weight of 556.58 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]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-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate
PubChem CID130433951
Molecular FormulaC27H35F3N2O7
Molecular Weight556.58 g/mol
Exact Mass556.24
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)C(NC(=O)C(O)Cc1ccc(O)c(O)c1)C(F)(F)F)C2
InChIInChI=1S/C27H35F3N2O7/c1-25(2)15-8-9-26(25,3)20(13-15)39-24(38)16-5-4-10-32(16)23(37)21(27(28,29)30)31-22(36)19(35)12-14-6-7-17(33)18(34)11-14/h6-7,11,15-16,19-21,33-35H,4-5,8-10,12-13H2,1-3H3,(H,31,36)
InChIKeyUNEAUMAYAZIDQD-UHFFFAOYSA-N
XLogP2.80
TPSA136.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.58
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]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-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate (CID 130433951) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]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-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]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-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate is CC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)C(NC(=O)C(O)Cc1ccc(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-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is UNEAUMAYAZIDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N2O7/c1-25(2)15-8-9-26(25,3)20(13-15)39-24(38)16-5-4-10-32(16)23(37)21(27(28,29)30)31-22(36)19(35)12-14-6-7-17(33)18(34)11-14/h6-7,11,15-16,19-21,33-35H,4-5,8-10,12-13H2,1-3H3,(H,31,36).
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 556.58 g/mol, XLogP of 2.80, 7 rotatable bonds, 4 hydrogen bond donors, and 7 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-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 130433951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).