1-[(3R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-2-methylpropan-1-one

C20H29N3O3S — CID 166686444

IUPAC1-[(3R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCOC1CN(C(=O)C(C)C)C[C@H]1Oc1cccc(NSN2CC3CC3C2)c1
InChIInChI=1S/C20H29N3O3S/c1-13(2)20(24)22-11-18(25-3)19(12-22)26-17-6-4-5-16(8-17)21-27-23-9-14-7-15(14)10-23/h4-6,8,13-15,18-19,21H,7,9-12H2,1-3H3/t14?,15?,18?,19-/m1/s1
InChIKeyJXIHHSCRLFCSNL-LBOWEKIUSA-N
MW391.54 g/mol
LogP2.87
Rot. Bonds7

About 1-[(3R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-2-methylpropan-1-one

1-[(3R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 166686444) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-[(3R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID166686444
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name1-[(3R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCOC1CN(C(=O)C(C)C)C[C@H]1Oc1cccc(NSN2CC3CC3C2)c1
InChIInChI=1S/C20H29N3O3S/c1-13(2)20(24)22-11-18(25-3)19(12-22)26-17-6-4-5-16(8-17)21-27-23-9-14-7-15(14)10-23/h4-6,8,13-15,18-19,21H,7,9-12H2,1-3H3/t14?,15?,18?,19-/m1/s1
InChIKeyJXIHHSCRLFCSNL-LBOWEKIUSA-N
XLogP2.87
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dimethylphenyl)-[3-methoxy-4-[3-(pyrrolidin-1-ylsulfanylamino)phenoxy]pyrrolidin-1-yl]methanone
CID 166686648
(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
[(3R)-3-[3-(dimethylaminosulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone
CID 166686521
tert-butyl (3R,4R)-3-[3-[(4-fluorophenoxy)sulfonylamino]phenoxy]-4-methoxypyrrolidine-1-carboxylate
CID 142424310
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-(oxetan-3-yl)ethanesulfonamide
CID 166686700
N-[3-[(3R,4R)-1-(2,6-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide
CID 142424388
[(3R)-3-(3-aminophenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 166697717
(3S)-1-(2-methylpropanoyl)-N-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CID 51937786
N-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-fluorobenzenesulfonamide
CID 142424354
benzyl (3S,4S)-3-[3-(acetylsulfanylmethyl)phenoxy]-4-methoxypyrrolidine-1-carboxylate
CID 155355999
benzyl 3-[3-(acetylsulfanylmethyl)phenoxy]-4-methoxypyrrolidine-1-carboxylate
CID 155356001

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-2-methylpropan-1-one (CID 166686444) is 1-[(3R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-2-methylpropan-1-one is COC1CN(C(=O)C(C)C)C[C@H]1Oc1cccc(NSN2CC3CC3C2)c1.
What is the InChIKey of 1-[(3R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is JXIHHSCRLFCSNL-LBOWEKIUSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-13(2)20(24)22-11-18(25-3)19(12-22)26-17-6-4-5-16(8-17)21-27-23-9-14-7-15(14)10-23/h4-6,8,13-15,18-19,21H,7,9-12H2,1-3H3/t14?,15?,18?,19-/m1/s1.
What are the key properties of 1-[(3R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-2-methylpropan-1-one?
1-[(3R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 391.54 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 166686444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).