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

C11H14N2O3 — CID 107727512

IUPAC(3-aminopyrrolidin-1-yl)-(3,4-dihydroxyphenyl)methanone
SMILESNC1CCN(C(=O)c2ccc(O)c(O)c2)C1
InChIInChI=1S/C11H14N2O3/c12-8-3-4-13(6-8)11(16)7-1-2-9(14)10(15)5-7/h1-2,5,8,14-15H,3-4,6,12H2
InChIKeyIUDBMDRSVXKEOK-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.27
Rot. Bonds1

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

(3-aminopyrrolidin-1-yl)-(3,4-dihydroxyphenyl)methanone (PubChem CID 107727512) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-(3,4-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name(3-aminopyrrolidin-1-yl)-(3,4-dihydroxyphenyl)methanone
PubChem CID107727512
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name(3-aminopyrrolidin-1-yl)-(3,4-dihydroxyphenyl)methanone
SMILESNC1CCN(C(=O)c2ccc(O)c(O)c2)C1
InChIInChI=1S/C11H14N2O3/c12-8-3-4-13(6-8)11(16)7-1-2-9(14)10(15)5-7/h1-2,5,8,14-15H,3-4,6,12H2
InChIKeyIUDBMDRSVXKEOK-UHFFFAOYSA-N
XLogP0.27
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.27
H-Bond Donors ≤ 53
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

(3-aminopyrrolidin-1-yl)-(4-hydroxyphenyl)methanone
CID 62067516
(3,4-dihydroxyphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 103957455
(4-amino-3-methylpiperidin-1-yl)-(3,4-dihydroxyphenyl)methanone
CID 107727567
(3-aminopyrrolidin-1-yl)-(3,4-dichlorophenyl)methanone
CID 59657843
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4-dihydroxyphenyl)methanone
CID 107729109
[(3R)-3-aminopyrrolidin-1-yl]-(3,5-dihydroxyphenyl)methanone
CID 107705169
(3-aminopyrrolidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride
CID 119483089
[(3R)-3-aminopyrrolidin-1-yl]-(3,4-difluorophenyl)methanone;hydrochloride
CID 119412532
(3-aminopyrrolidin-1-yl)-(4-chlorophenyl)methanone
CID 59657899
(3-aminopyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone
CID 107027839
[(3R)-3-aminopyrrolidin-1-yl]-(3-iodophenyl)methanone
CID 81469857
[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride
CID 119934528

Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-(3,4-dihydroxyphenyl)methanone?
The IUPAC name of (3-aminopyrrolidin-1-yl)-(3,4-dihydroxyphenyl)methanone (CID 107727512) is (3-aminopyrrolidin-1-yl)-(3,4-dihydroxyphenyl)methanone.
What is the SMILES notation for (3-aminopyrrolidin-1-yl)-(3,4-dihydroxyphenyl)methanone?
The canonical SMILES for (3-aminopyrrolidin-1-yl)-(3,4-dihydroxyphenyl)methanone is NC1CCN(C(=O)c2ccc(O)c(O)c2)C1.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-(3,4-dihydroxyphenyl)methanone?
The InChIKey is IUDBMDRSVXKEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c12-8-3-4-13(6-8)11(16)7-1-2-9(14)10(15)5-7/h1-2,5,8,14-15H,3-4,6,12H2.
What are the key properties of (3-aminopyrrolidin-1-yl)-(3,4-dihydroxyphenyl)methanone?
(3-aminopyrrolidin-1-yl)-(3,4-dihydroxyphenyl)methanone has a molecular weight of 222.24 g/mol, XLogP of 0.27, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrrolidin-1-yl)-(3,4-dihydroxyphenyl)methanone is sourced from PubChem (CID 107727512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).