[(3R,4R)-3-(3-aminophenoxy)-4-fluoropyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone

C19H21FN2O2 — CID 142424364

IUPAC[(3R,4R)-3-(3-aminophenoxy)-4-fluoropyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
SMILESCc1ccc(C)c(C(=O)N2C[C@@H](F)[C@H](Oc3cccc(N)c3)C2)c1
InChIInChI=1S/C19H21FN2O2/c1-12-6-7-13(2)16(8-12)19(23)22-10-17(20)18(11-22)24-15-5-3-4-14(21)9-15/h3-9,17-18H,10-11,21H2,1-2H3/t17-,18-/m1/s1
InChIKeyKBGSMYFVMISLOU-QZTJIDSGSA-N
MW328.39 g/mol
LogP3.13
Rot. Bonds3

About [(3R,4R)-3-(3-aminophenoxy)-4-fluoropyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone

[(3R,4R)-3-(3-aminophenoxy)-4-fluoropyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone (PubChem CID 142424364) has the molecular formula C19H21FN2O2 and a molecular weight of 328.39 g/mol. Its IUPAC name is [(3R,4R)-3-(3-aminophenoxy)-4-fluoropyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(3-aminophenoxy)-4-fluoropyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
PubChem CID142424364
Molecular FormulaC19H21FN2O2
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC Name[(3R,4R)-3-(3-aminophenoxy)-4-fluoropyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
SMILESCc1ccc(C)c(C(=O)N2C[C@@H](F)[C@H](Oc3cccc(N)c3)C2)c1
InChIInChI=1S/C19H21FN2O2/c1-12-6-7-13(2)16(8-12)19(23)22-10-17(20)18(11-22)24-15-5-3-4-14(21)9-15/h3-9,17-18H,10-11,21H2,1-2H3/t17-,18-/m1/s1
InChIKeyKBGSMYFVMISLOU-QZTJIDSGSA-N
XLogP3.13
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-(3-aminophenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 166697717
[3-(3-amino-5-methylphenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 155386449
[3-[(3-aminophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 166697746
(5-amino-2-methylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530114
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]benzenesulfonamide
CID 155386562
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]propane-1-sulfonamide
CID 155386513
N-[3-[(3R,4R)-4-amino-1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide
CID 155386452
N-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-fluorobenzenesulfonamide
CID 142424354
(2,5-dimethylphenyl)-[(3R,4R)-3-methoxy-4-[3-(propylsulfonylmethyl)phenoxy]pyrrolidin-1-yl]methanone
CID 161347855
(2,5-dimethylphenyl)-[3-methoxy-4-[3-(pyrrolidin-1-ylsulfanylamino)phenoxy]pyrrolidin-1-yl]methanone
CID 166686648
(2,5-dimethylphenyl)-[3-[4-fluoro-3-(hydroxymethyl)phenoxy]-4-methoxypyrrolidin-1-yl]methanone
CID 155356189
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-(oxetan-3-yl)ethanesulfonamide
CID 166686700

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(3-aminophenoxy)-4-fluoropyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The IUPAC name of [(3R,4R)-3-(3-aminophenoxy)-4-fluoropyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone (CID 142424364) is [(3R,4R)-3-(3-aminophenoxy)-4-fluoropyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone.
What is the SMILES notation for [(3R,4R)-3-(3-aminophenoxy)-4-fluoropyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The canonical SMILES for [(3R,4R)-3-(3-aminophenoxy)-4-fluoropyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone is Cc1ccc(C)c(C(=O)N2C[C@@H](F)[C@H](Oc3cccc(N)c3)C2)c1.
What is the InChIKey of [(3R,4R)-3-(3-aminophenoxy)-4-fluoropyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The InChIKey is KBGSMYFVMISLOU-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H21FN2O2/c1-12-6-7-13(2)16(8-12)19(23)22-10-17(20)18(11-22)24-15-5-3-4-14(21)9-15/h3-9,17-18H,10-11,21H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of [(3R,4R)-3-(3-aminophenoxy)-4-fluoropyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
[(3R,4R)-3-(3-aminophenoxy)-4-fluoropyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone has a molecular weight of 328.39 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(3-aminophenoxy)-4-fluoropyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone is sourced from PubChem (CID 142424364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).