1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone

C18H21N3O2 — CID 97470809

IUPAC1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone
SMILESCO[C@H]1CCN(C(=O)Cc2ccccn2)[C@H]1Cc1ccncc1
InChIInChI=1S/C18H21N3O2/c1-23-17-7-11-21(16(17)12-14-5-9-19-10-6-14)18(22)13-15-4-2-3-8-20-15/h2-6,8-10,16-17H,7,11-13H2,1H3/t16-,17-/m0/s1
InChIKeyOSAATMLDWVXYLR-IRXDYDNUSA-N
MW311.38 g/mol
LogP1.88
Rot. Bonds5

About 1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone

1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone (PubChem CID 97470809) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone
PubChem CID97470809
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone
SMILESCO[C@H]1CCN(C(=O)Cc2ccccn2)[C@H]1Cc1ccncc1
InChIInChI=1S/C18H21N3O2/c1-23-17-7-11-21(16(17)12-14-5-9-19-10-6-14)18(22)13-15-4-2-3-8-20-15/h2-6,8-10,16-17H,7,11-13H2,1H3/t16-,17-/m0/s1
InChIKeyOSAATMLDWVXYLR-IRXDYDNUSA-N
XLogP1.88
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone with MolForge

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Related Compounds

1-[(2S,3R)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 155826526
1-[(2R,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 124820733
1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 97470784
[(2R,3R)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 124790437
1-[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-pyridin-2-ylethanone
CID 97420783
2-methoxy-1-[(2R,3R)-3-prop-2-enoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 124789186
2-methoxy-1-[(2S,3S)-3-prop-2-enoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 97470846
2-(3-fluorophenyl)-1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone
CID 97391881
[(2S,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 97470131
2-[[(2S,3S)-3-ethoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171697027
1-[3-(methoxymethyl)morpholin-4-yl]-2-pyridin-2-ylethanone
CID 112537732
2-[(2R,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]pyrimidine
CID 124792317

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone (CID 97470809) is 1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone is CO[C@H]1CCN(C(=O)Cc2ccccn2)[C@H]1Cc1ccncc1.
What is the InChIKey of 1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone?
The InChIKey is OSAATMLDWVXYLR-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-23-17-7-11-21(16(17)12-14-5-9-19-10-6-14)18(22)13-15-4-2-3-8-20-15/h2-6,8-10,16-17H,7,11-13H2,1H3/t16-,17-/m0/s1.
What are the key properties of 1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone?
1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone has a molecular weight of 311.38 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 97470809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).