(6-amino-1,3-benzodioxol-5-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone

C14H18N2O4 — CID 103543500

IUPAC(6-amino-1,3-benzodioxol-5-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESNc1cc2c(cc1C(=O)N1CCC(CCO)C1)OCO2
InChIInChI=1S/C14H18N2O4/c15-11-6-13-12(19-8-20-13)5-10(11)14(18)16-3-1-9(7-16)2-4-17/h5-6,9,17H,1-4,7-8,15H2
InChIKeyIYVJNQHOTDRDOP-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.84
Rot. Bonds3

About (6-amino-1,3-benzodioxol-5-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone

(6-amino-1,3-benzodioxol-5-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone (PubChem CID 103543500) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (6-amino-1,3-benzodioxol-5-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(6-amino-1,3-benzodioxol-5-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
PubChem CID103543500
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(6-amino-1,3-benzodioxol-5-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESNc1cc2c(cc1C(=O)N1CCC(CCO)C1)OCO2
InChIInChI=1S/C14H18N2O4/c15-11-6-13-12(19-8-20-13)5-10(11)14(18)16-3-1-9(7-16)2-4-17/h5-6,9,17H,1-4,7-8,15H2
InChIKeyIYVJNQHOTDRDOP-UHFFFAOYSA-N
XLogP0.84
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(6-amino-1,3-benzodioxol-5-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 103542769
(3-amino-2,5-difluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 107121517
methyl 1-(6-amino-1,3-benzodioxole-5-carbonyl)pyrrolidine-3-carboxylate
CID 103543283
2,3-dihydro-1,4-benzodioxin-5-yl-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746515
(2-amino-5-chlorophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107209681
(4-amino-3,5-dichlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115869589
(3-amino-4-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114796726
(4-amino-3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114796674
(4-amino-5-methylthiophen-2-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114796719
(5-amino-2-methoxyphenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114796669
(4-amino-1H-pyrazol-5-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114796663
(3,6-dimethylpyridazin-4-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115877445

Frequently Asked Questions

What is the IUPAC name of (6-amino-1,3-benzodioxol-5-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (6-amino-1,3-benzodioxol-5-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone (CID 103543500) is (6-amino-1,3-benzodioxol-5-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (6-amino-1,3-benzodioxol-5-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (6-amino-1,3-benzodioxol-5-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone is Nc1cc2c(cc1C(=O)N1CCC(CCO)C1)OCO2.
What is the InChIKey of (6-amino-1,3-benzodioxol-5-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
The InChIKey is IYVJNQHOTDRDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c15-11-6-13-12(19-8-20-13)5-10(11)14(18)16-3-1-9(7-16)2-4-17/h5-6,9,17H,1-4,7-8,15H2.
What are the key properties of (6-amino-1,3-benzodioxol-5-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
(6-amino-1,3-benzodioxol-5-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone has a molecular weight of 278.31 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-1,3-benzodioxol-5-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 103543500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).