(3-amino-5-fluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone

C13H17FN2O3 — CID 103530093

IUPAC(3-amino-5-fluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2cc(N)cc(F)c2)CC1OC
InChIInChI=1S/C13H17FN2O3/c1-18-11-6-16(7-12(11)19-2)13(17)8-3-9(14)5-10(15)4-8/h3-5,11-12H,6-7,15H2,1-2H3
InChIKeyGILIFWUKXFLKAF-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.89
Rot. Bonds3

About (3-amino-5-fluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone

(3-amino-5-fluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone (PubChem CID 103530093) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is (3-amino-5-fluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-5-fluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
PubChem CID103530093
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name(3-amino-5-fluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2cc(N)cc(F)c2)CC1OC
InChIInChI=1S/C13H17FN2O3/c1-18-11-6-16(7-12(11)19-2)13(17)8-3-9(14)5-10(15)4-8/h3-5,11-12H,6-7,15H2,1-2H3
InChIKeyGILIFWUKXFLKAF-UHFFFAOYSA-N
XLogP0.89
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-amino-5-fluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-amino-5-ethoxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530161
(3-amino-2,5-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 107121558
(3,5-dihydroxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103579430
(3-amino-5-fluorophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102931410
(2-amino-6-chloro-4-pyridinyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103538513
(3-amino-5-fluorophenyl)-piperazin-1-ylmethanone
CID 82509521
(5-amino-2,4-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530092
(3-amino-4-bromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530150
(3,5-diaminophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 107209954
(3-amino-5-methoxyphenyl)-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 107210906
(5-amino-2-methylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530114
(5-amino-2,4-dimethylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530181

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-fluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
The IUPAC name of (3-amino-5-fluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone (CID 103530093) is (3-amino-5-fluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-amino-5-fluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
The canonical SMILES for (3-amino-5-fluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone is COC1CN(C(=O)c2cc(N)cc(F)c2)CC1OC.
What is the InChIKey of (3-amino-5-fluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
The InChIKey is GILIFWUKXFLKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-18-11-6-16(7-12(11)19-2)13(17)8-3-9(14)5-10(15)4-8/h3-5,11-12H,6-7,15H2,1-2H3.
What are the key properties of (3-amino-5-fluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
(3-amino-5-fluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone has a molecular weight of 268.29 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-fluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 103530093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).