2-[1-(2,3-dihydroxybenzoyl)pyrrolidin-2-yl]cyclopentan-1-one

C16H19NO4 — CID 114343667

IUPAC2-[1-(2,3-dihydroxybenzoyl)pyrrolidin-2-yl]cyclopentan-1-one
SMILESO=C1CCCC1C1CCCN1C(=O)c1cccc(O)c1O
InChIInChI=1S/C16H19NO4/c18-13-7-1-4-10(13)12-6-3-9-17(12)16(21)11-5-2-8-14(19)15(11)20/h2,5,8,10,12,19-20H,1,3-4,6-7,9H2
InChIKeyTWFJDQRLQAKIED-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.07
Rot. Bonds2

About 2-[1-(2,3-dihydroxybenzoyl)pyrrolidin-2-yl]cyclopentan-1-one

2-[1-(2,3-dihydroxybenzoyl)pyrrolidin-2-yl]cyclopentan-1-one (PubChem CID 114343667) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[1-(2,3-dihydroxybenzoyl)pyrrolidin-2-yl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[1-(2,3-dihydroxybenzoyl)pyrrolidin-2-yl]cyclopentan-1-one
PubChem CID114343667
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-[1-(2,3-dihydroxybenzoyl)pyrrolidin-2-yl]cyclopentan-1-one
SMILESO=C1CCCC1C1CCCN1C(=O)c1cccc(O)c1O
InChIInChI=1S/C16H19NO4/c18-13-7-1-4-10(13)12-6-3-9-17(12)16(21)11-5-2-8-14(19)15(11)20/h2,5,8,10,12,19-20H,1,3-4,6-7,9H2
InChIKeyTWFJDQRLQAKIED-UHFFFAOYSA-N
XLogP2.07
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[1-(3-hydroxy-2-methylbenzoyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 82809405
2-[1-(3-hydroxypyridine-4-carbonyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 81445915
2-[1-(2-hydroxy-5-methylbenzoyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 79538771
2-[1-(5-chloro-2-hydroxybenzoyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 79538765
2-[1-(2-chloro-5-hydroxybenzoyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 106501100
2-[1-(3-bromobenzoyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 79548256
(2R)-1-(2,3-dihydroxybenzoyl)pyrrolidine-2-carboxylic acid
CID 104894003
2-[1-(5-bromo-2-chlorobenzoyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 79539008
2-[1-(4-bromo-3-hydroxybenzoyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 103957729
4-[(2S)-2-[(1R)-2-oxocyclohexyl]pyrrolidine-1-carbonyl]-1H-quinolin-2-one
CID 96535372
2-[1-(3,6-dimethylpyridazine-4-carbonyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 115969065
2-[1-(3-chlorobenzoyl)piperidin-2-yl]cyclopentan-1-one
CID 79539412

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydroxybenzoyl)pyrrolidin-2-yl]cyclopentan-1-one?
The IUPAC name of 2-[1-(2,3-dihydroxybenzoyl)pyrrolidin-2-yl]cyclopentan-1-one (CID 114343667) is 2-[1-(2,3-dihydroxybenzoyl)pyrrolidin-2-yl]cyclopentan-1-one.
What is the SMILES notation for 2-[1-(2,3-dihydroxybenzoyl)pyrrolidin-2-yl]cyclopentan-1-one?
The canonical SMILES for 2-[1-(2,3-dihydroxybenzoyl)pyrrolidin-2-yl]cyclopentan-1-one is O=C1CCCC1C1CCCN1C(=O)c1cccc(O)c1O.
What is the InChIKey of 2-[1-(2,3-dihydroxybenzoyl)pyrrolidin-2-yl]cyclopentan-1-one?
The InChIKey is TWFJDQRLQAKIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c18-13-7-1-4-10(13)12-6-3-9-17(12)16(21)11-5-2-8-14(19)15(11)20/h2,5,8,10,12,19-20H,1,3-4,6-7,9H2.
What are the key properties of 2-[1-(2,3-dihydroxybenzoyl)pyrrolidin-2-yl]cyclopentan-1-one?
2-[1-(2,3-dihydroxybenzoyl)pyrrolidin-2-yl]cyclopentan-1-one has a molecular weight of 289.33 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydroxybenzoyl)pyrrolidin-2-yl]cyclopentan-1-one is sourced from PubChem (CID 114343667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).