1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone

C18H21N3O2 — CID 125009614

IUPAC1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone
SMILESCNc1cc([C@@H]2CCCN2C(=O)COc2ccccc2)ccn1
InChIInChI=1S/C18H21N3O2/c1-19-17-12-14(9-10-20-17)16-8-5-11-21(16)18(22)13-23-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,19,20)/t16-/m0/s1
InChIKeyVDMYKALVDVPYGQ-INIZCTEOSA-N
MW311.38 g/mol
LogP2.87
Rot. Bonds5

About 1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone

1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone (PubChem CID 125009614) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone
PubChem CID125009614
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone
SMILESCNc1cc([C@@H]2CCCN2C(=O)COc2ccccc2)ccn1
InChIInChI=1S/C18H21N3O2/c1-19-17-12-14(9-10-20-17)16-8-5-11-21(16)18(22)13-23-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,19,20)/t16-/m0/s1
InChIKeyVDMYKALVDVPYGQ-INIZCTEOSA-N
XLogP2.87
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-fluorophenoxy)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 124965516
1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone
CID 124980402
2-cyclopropyl-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 124989627
[(2R)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-phenylmethanone
CID 125001597
2-(benzotriazol-2-yl)-1-[2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 110105592
2-cyclopentyl-1-[2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 127246703
1-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-2-phenoxyethanone
CID 127246927
2-(benzimidazol-1-yl)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 125014811
2-(benzotriazol-1-yl)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 125023926
2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 125023927
1-[2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 110105585
3-[2-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 125004054

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone (CID 125009614) is 1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone is CNc1cc([C@@H]2CCCN2C(=O)COc2ccccc2)ccn1.
What is the InChIKey of 1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone?
The InChIKey is VDMYKALVDVPYGQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-19-17-12-14(9-10-20-17)16-8-5-11-21(16)18(22)13-23-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,19,20)/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone?
1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone has a molecular weight of 311.38 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 125009614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).