(3-ethyl-1,2,2-trimethylcyclopentyl) 1-[2-[(3,4-dihydroxyphenyl)methylamino]propanoyl]pyrrolidine-2-carboxylate

C25H38N2O5 — CID 130440927

IUPAC(3-ethyl-1,2,2-trimethylcyclopentyl) 1-[2-[(3,4-dihydroxyphenyl)methylamino]propanoyl]pyrrolidine-2-carboxylate
SMILESCCC1CCC(C)(OC(=O)C2CCCN2C(=O)C(C)NCc2ccc(O)c(O)c2)C1(C)C
InChIInChI=1S/C25H38N2O5/c1-6-18-11-12-25(5,24(18,3)4)32-23(31)19-8-7-13-27(19)22(30)16(2)26-15-17-9-10-20(28)21(29)14-17/h9-10,14,16,18-19,26,28-29H,6-8,11-13,15H2,1-5H3
InChIKeyHBTUCEFNJMMVIF-UHFFFAOYSA-N
MW446.59 g/mol
LogP3.71
Rot. Bonds7

About (3-ethyl-1,2,2-trimethylcyclopentyl) 1-[2-[(3,4-dihydroxyphenyl)methylamino]propanoyl]pyrrolidine-2-carboxylate

(3-ethyl-1,2,2-trimethylcyclopentyl) 1-[2-[(3,4-dihydroxyphenyl)methylamino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 130440927) has the molecular formula C25H38N2O5 and a molecular weight of 446.59 g/mol. Its IUPAC name is (3-ethyl-1,2,2-trimethylcyclopentyl) 1-[2-[(3,4-dihydroxyphenyl)methylamino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(3-ethyl-1,2,2-trimethylcyclopentyl) 1-[2-[(3,4-dihydroxyphenyl)methylamino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID130440927
Molecular FormulaC25H38N2O5
Molecular Weight446.59 g/mol
Exact Mass446.28
IUPAC Name(3-ethyl-1,2,2-trimethylcyclopentyl) 1-[2-[(3,4-dihydroxyphenyl)methylamino]propanoyl]pyrrolidine-2-carboxylate
SMILESCCC1CCC(C)(OC(=O)C2CCCN2C(=O)C(C)NCc2ccc(O)c(O)c2)C1(C)C
InChIInChI=1S/C25H38N2O5/c1-6-18-11-12-25(5,24(18,3)4)32-23(31)19-8-7-13-27(19)22(30)16(2)26-15-17-9-10-20(28)21(29)14-17/h9-10,14,16,18-19,26,28-29H,6-8,11-13,15H2,1-5H3
InChIKeyHBTUCEFNJMMVIF-UHFFFAOYSA-N
XLogP3.71
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-ethyl-1,2,2-trimethylcyclopentyl) (2S)-1-[(2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 131968727
[(3R)-3-ethyl-1,2,2-trimethylcyclopentyl] 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 130441192
(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) (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) 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-[(E,2R)-6-(3,4-dihydroxyphenyl)-2-methyl-4-oxohex-5-enoyl]pyrrolidine-2-carboxylate
CID 147241789
2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[(2S)-2-[(3,4,5-trihydroxybenzoyl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 130441190
S-cyclohexyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbothioate
CID 130441049
(2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate
CID 131968637
benzyl (2S)-1-[(2S)-2-(diethylphosphorylamino)propanoyl]pyrrolidine-2-carboxylate
CID 70039995
3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide
CID 130434029

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1,2,2-trimethylcyclopentyl) 1-[2-[(3,4-dihydroxyphenyl)methylamino]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of (3-ethyl-1,2,2-trimethylcyclopentyl) 1-[2-[(3,4-dihydroxyphenyl)methylamino]propanoyl]pyrrolidine-2-carboxylate (CID 130440927) is (3-ethyl-1,2,2-trimethylcyclopentyl) 1-[2-[(3,4-dihydroxyphenyl)methylamino]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (3-ethyl-1,2,2-trimethylcyclopentyl) 1-[2-[(3,4-dihydroxyphenyl)methylamino]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (3-ethyl-1,2,2-trimethylcyclopentyl) 1-[2-[(3,4-dihydroxyphenyl)methylamino]propanoyl]pyrrolidine-2-carboxylate is CCC1CCC(C)(OC(=O)C2CCCN2C(=O)C(C)NCc2ccc(O)c(O)c2)C1(C)C.
What is the InChIKey of (3-ethyl-1,2,2-trimethylcyclopentyl) 1-[2-[(3,4-dihydroxyphenyl)methylamino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is HBTUCEFNJMMVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O5/c1-6-18-11-12-25(5,24(18,3)4)32-23(31)19-8-7-13-27(19)22(30)16(2)26-15-17-9-10-20(28)21(29)14-17/h9-10,14,16,18-19,26,28-29H,6-8,11-13,15H2,1-5H3.
What are the key properties of (3-ethyl-1,2,2-trimethylcyclopentyl) 1-[2-[(3,4-dihydroxyphenyl)methylamino]propanoyl]pyrrolidine-2-carboxylate?
(3-ethyl-1,2,2-trimethylcyclopentyl) 1-[2-[(3,4-dihydroxyphenyl)methylamino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 446.59 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1,2,2-trimethylcyclopentyl) 1-[2-[(3,4-dihydroxyphenyl)methylamino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 130440927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).