(3,4-dihydroxyphenyl)-(3-ethylpyrrolidin-1-yl)methanone

C13H17NO3 — CID 103957455

IUPAC(3,4-dihydroxyphenyl)-(3-ethylpyrrolidin-1-yl)methanone
SMILESCCC1CCN(C(=O)c2ccc(O)c(O)c2)C1
InChIInChI=1S/C13H17NO3/c1-2-9-5-6-14(8-9)13(17)10-3-4-11(15)12(16)7-10/h3-4,7,9,15-16H,2,5-6,8H2,1H3
InChIKeyGOKVJAPLAIGXHX-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.97
Rot. Bonds2

About (3,4-dihydroxyphenyl)-(3-ethylpyrrolidin-1-yl)methanone

(3,4-dihydroxyphenyl)-(3-ethylpyrrolidin-1-yl)methanone (PubChem CID 103957455) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (3,4-dihydroxyphenyl)-(3-ethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3,4-dihydroxyphenyl)-(3-ethylpyrrolidin-1-yl)methanone
PubChem CID103957455
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(3,4-dihydroxyphenyl)-(3-ethylpyrrolidin-1-yl)methanone
SMILESCCC1CCN(C(=O)c2ccc(O)c(O)c2)C1
InChIInChI=1S/C13H17NO3/c1-2-9-5-6-14(8-9)13(17)10-3-4-11(15)12(16)7-10/h3-4,7,9,15-16H,2,5-6,8H2,1H3
InChIKeyGOKVJAPLAIGXHX-UHFFFAOYSA-N
XLogP1.97
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-aminopyrrolidin-1-yl)-(3,4-dihydroxyphenyl)methanone
CID 107727512
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dihydroxyphenyl)methanone
CID 107729109
(4-tert-butylphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 159043850
(4-ethylpiperidin-1-yl)-(3-hydroxy-4-methylphenyl)methanone
CID 61421459
(4-bromo-3-fluorophenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 112697956
4-(3-ethylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 112698154
N-[[1-(3,4-dihydroxybenzoyl)piperidin-4-yl]methyl]acetamide
CID 103956700
(3,4-dihydroxyphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 107728739
(3-ethylpyrrolidin-1-yl)-(2-fluoro-4-pyridinyl)methanone
CID 115686935
(3,4-dihydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 107728705
(3-hydroxy-4-methoxyphenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 112696542
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 114802115

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxyphenyl)-(3-ethylpyrrolidin-1-yl)methanone?
The IUPAC name of (3,4-dihydroxyphenyl)-(3-ethylpyrrolidin-1-yl)methanone (CID 103957455) is (3,4-dihydroxyphenyl)-(3-ethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (3,4-dihydroxyphenyl)-(3-ethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (3,4-dihydroxyphenyl)-(3-ethylpyrrolidin-1-yl)methanone is CCC1CCN(C(=O)c2ccc(O)c(O)c2)C1.
What is the InChIKey of (3,4-dihydroxyphenyl)-(3-ethylpyrrolidin-1-yl)methanone?
The InChIKey is GOKVJAPLAIGXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-9-5-6-14(8-9)13(17)10-3-4-11(15)12(16)7-10/h3-4,7,9,15-16H,2,5-6,8H2,1H3.
What are the key properties of (3,4-dihydroxyphenyl)-(3-ethylpyrrolidin-1-yl)methanone?
(3,4-dihydroxyphenyl)-(3-ethylpyrrolidin-1-yl)methanone has a molecular weight of 235.28 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxyphenyl)-(3-ethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 103957455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).