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

C29H40N2O7 — CID 130433929

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)Cc1ccc(O)c(O)c1)C2
InChIInChI=1S/C29H40N2O7/c1-28(2)18-10-11-29(28,3)24(16-18)38-27(37)20-7-5-13-31(20)25(35)19-6-4-12-30(19)26(36)23(34)15-17-8-9-21(32)22(33)14-17/h8-9,14,18-20,23-24,32-34H,4-7,10-13,15-16H2,1-3H3
InChIKeySSVQGRYDGCCUKU-UHFFFAOYSA-N
MW528.65 g/mol
LogP2.74
Rot. Bonds6

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

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 130433929) has the molecular formula C29H40N2O7 and a molecular weight of 528.65 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID130433929
Molecular FormulaC29H40N2O7
Molecular Weight528.65 g/mol
Exact Mass528.28
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)Cc1ccc(O)c(O)c1)C2
InChIInChI=1S/C29H40N2O7/c1-28(2)18-10-11-29(28,3)24(16-18)38-27(37)20-7-5-13-31(20)25(35)19-6-4-12-30(19)26(36)23(34)15-17-8-9-21(32)22(33)14-17/h8-9,14,18-20,23-24,32-34H,4-7,10-13,15-16H2,1-3H3
InChIKeySSVQGRYDGCCUKU-UHFFFAOYSA-N
XLogP2.74
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 52.74
H-Bond Donors ≤ 53
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-[1-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 130433929) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is CC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(O)Cc1ccc(O)c(O)c1)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is SSVQGRYDGCCUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O7/c1-28(2)18-10-11-29(28,3)24(16-18)38-27(37)20-7-5-13-31(20)25(35)19-6-4-12-30(19)26(36)23(34)15-17-8-9-21(32)22(33)14-17/h8-9,14,18-20,23-24,32-34H,4-7,10-13,15-16H2,1-3H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 528.65 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 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-[1-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 130433929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).