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

C20H24N2O3 — CID 166697717

IUPAC[(3R)-3-(3-aminophenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
SMILESCOC1CN(C(=O)c2cc(C)ccc2C)C[C@H]1Oc1cccc(N)c1
InChIInChI=1S/C20H24N2O3/c1-13-7-8-14(2)17(9-13)20(23)22-11-18(24-3)19(12-22)25-16-6-4-5-15(21)10-16/h4-10,18-19H,11-12,21H2,1-3H3/t18?,19-/m1/s1
InChIKeyCIZMBTYDENOIFV-MUMRKEEXSA-N
MW340.42 g/mol
LogP2.80
Rot. Bonds4

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

[(3R)-3-(3-aminophenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone (PubChem CID 166697717) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is [(3R)-3-(3-aminophenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-(3-aminophenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
PubChem CID166697717
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name[(3R)-3-(3-aminophenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
SMILESCOC1CN(C(=O)c2cc(C)ccc2C)C[C@H]1Oc1cccc(N)c1
InChIInChI=1S/C20H24N2O3/c1-13-7-8-14(2)17(9-13)20(23)22-11-18(24-3)19(12-22)25-16-6-4-5-15(21)10-16/h4-10,18-19H,11-12,21H2,1-3H3/t18?,19-/m1/s1
InChIKeyCIZMBTYDENOIFV-MUMRKEEXSA-N
XLogP2.80
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R)-3-(3-aminophenoxy)-4-fluoropyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 142424364
[3-(3-amino-5-methylphenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 155386449
(5-amino-2-methylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530114
[3-[(3-aminophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 166697746
(2,5-dimethylphenyl)-[(3R,4R)-3-methoxy-4-[3-(propylsulfonylmethyl)phenoxy]pyrrolidin-1-yl]methanone
CID 161347855
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
(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-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-fluorobenzenesulfonamide
CID 142424354
(2,5-dimethylphenyl)-[3-methoxy-4-[3-[(3-methylpyrrolidin-1-yl)sulfanylamino]phenoxy]pyrrolidin-1-yl]methanone
CID 166686500
[3-[3-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 166686707

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(3-aminophenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The IUPAC name of [(3R)-3-(3-aminophenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone (CID 166697717) is [(3R)-3-(3-aminophenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone.
What is the SMILES notation for [(3R)-3-(3-aminophenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The canonical SMILES for [(3R)-3-(3-aminophenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone is COC1CN(C(=O)c2cc(C)ccc2C)C[C@H]1Oc1cccc(N)c1.
What is the InChIKey of [(3R)-3-(3-aminophenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The InChIKey is CIZMBTYDENOIFV-MUMRKEEXSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-13-7-8-14(2)17(9-13)20(23)22-11-18(24-3)19(12-22)25-16-6-4-5-15(21)10-16/h4-10,18-19H,11-12,21H2,1-3H3/t18?,19-/m1/s1.
What are the key properties of [(3R)-3-(3-aminophenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
[(3R)-3-(3-aminophenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone has a molecular weight of 340.42 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(3-aminophenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone is sourced from PubChem (CID 166697717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).