(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(E,2R)-6-(3,4-dihydroxyphenyl)-2-methyl-4-oxohex-5-enoyl]pyrrolidine-2-carboxylate

C28H37NO6 — CID 147241789

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(E,2R)-6-(3,4-dihydroxyphenyl)-2-methyl-4-oxohex-5-enoyl]pyrrolidine-2-carboxylate
SMILESC[C@H](CC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)N1CCC[C@H]1C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C28H37NO6/c1-17(14-20(30)9-7-18-8-10-22(31)23(32)15-18)25(33)29-13-5-6-21(29)26(34)35-24-16-19-11-12-28(24,4)27(19,2)3/h7-10,15,17,19,21,24,31-32H,5-6,11-14,16H2,1-4H3/b9-7+/t17-,19?,21+,24?,28?/m1/s1
InChIKeyCKXMDOYWGGRLKZ-XHOGHPLFSA-N
MW483.61 g/mol
LogP4.46
Rot. Bonds7

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(E,2R)-6-(3,4-dihydroxyphenyl)-2-methyl-4-oxohex-5-enoyl]pyrrolidine-2-carboxylate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(E,2R)-6-(3,4-dihydroxyphenyl)-2-methyl-4-oxohex-5-enoyl]pyrrolidine-2-carboxylate (PubChem CID 147241789) has the molecular formula C28H37NO6 and a molecular weight of 483.61 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(E,2R)-6-(3,4-dihydroxyphenyl)-2-methyl-4-oxohex-5-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(E,2R)-6-(3,4-dihydroxyphenyl)-2-methyl-4-oxohex-5-enoyl]pyrrolidine-2-carboxylate
PubChem CID147241789
Molecular FormulaC28H37NO6
Molecular Weight483.61 g/mol
Exact Mass483.26
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(E,2R)-6-(3,4-dihydroxyphenyl)-2-methyl-4-oxohex-5-enoyl]pyrrolidine-2-carboxylate
SMILESC[C@H](CC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)N1CCC[C@H]1C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C28H37NO6/c1-17(14-20(30)9-7-18-8-10-22(31)23(32)15-18)25(33)29-13-5-6-21(29)26(34)35-24-16-19-11-12-28(24,4)27(19,2)3/h7-10,15,17,19,21,24,31-32H,5-6,11-14,16H2,1-4H3/b9-7+/t17-,19?,21+,24?,28?/m1/s1
InChIKeyCKXMDOYWGGRLKZ-XHOGHPLFSA-N
XLogP4.46
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]cyclopropanecarbonyl]pyrrolidine-2-carboxylate
CID 130433960
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(2S)-2-[[(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate
CID 130440506
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 130433953
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]cyclopropanecarbonyl]pyrrolidine-2-carboxylate
CID 130433933
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate
CID 130434069
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5315483
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3-hydroxy-4-nitrosophenyl)-2-nitrosopropanoyl]amino]-2-thiophen-2-ylacetyl]pyrrolidine-2-carboxylate
CID 166921997
[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 10040464
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 130433993
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(5-ethenyl-2-hydroxyphenyl)-2-methylprop-2-enoate
CID 139802018
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2,5-dihydropyrrole-2-carboxylate
CID 130433976
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-phenylprop-2-enoate
CID 98060982

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(E,2R)-6-(3,4-dihydroxyphenyl)-2-methyl-4-oxohex-5-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(E,2R)-6-(3,4-dihydroxyphenyl)-2-methyl-4-oxohex-5-enoyl]pyrrolidine-2-carboxylate (CID 147241789) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(E,2R)-6-(3,4-dihydroxyphenyl)-2-methyl-4-oxohex-5-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(E,2R)-6-(3,4-dihydroxyphenyl)-2-methyl-4-oxohex-5-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(E,2R)-6-(3,4-dihydroxyphenyl)-2-methyl-4-oxohex-5-enoyl]pyrrolidine-2-carboxylate is C[C@H](CC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)N1CCC[C@H]1C(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(E,2R)-6-(3,4-dihydroxyphenyl)-2-methyl-4-oxohex-5-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is CKXMDOYWGGRLKZ-XHOGHPLFSA-N. The full InChI is InChI=1S/C28H37NO6/c1-17(14-20(30)9-7-18-8-10-22(31)23(32)15-18)25(33)29-13-5-6-21(29)26(34)35-24-16-19-11-12-28(24,4)27(19,2)3/h7-10,15,17,19,21,24,31-32H,5-6,11-14,16H2,1-4H3/b9-7+/t17-,19?,21+,24?,28?/m1/s1.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(E,2R)-6-(3,4-dihydroxyphenyl)-2-methyl-4-oxohex-5-enoyl]pyrrolidine-2-carboxylate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(E,2R)-6-(3,4-dihydroxyphenyl)-2-methyl-4-oxohex-5-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 483.61 g/mol, XLogP of 4.46, 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) (2S)-1-[(E,2R)-6-(3,4-dihydroxyphenyl)-2-methyl-4-oxohex-5-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 147241789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).