1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone

C15H23N3O2 — CID 97470923

IUPAC1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@@H](N(C)C)[C@@H]1Cc1cccnc1
InChIInChI=1S/C15H23N3O2/c1-17(2)13-6-8-18(15(19)11-20-3)14(13)9-12-5-4-7-16-10-12/h4-5,7,10,13-14H,6,8-9,11H2,1-3H3/t13-,14+/m1/s1
InChIKeyHTFYOFZEJSLZJM-KGLIPLIRSA-N
MW277.37 g/mol
LogP0.80
Rot. Bonds5

About 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone

1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone (PubChem CID 97470923) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone
PubChem CID97470923
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@@H](N(C)C)[C@@H]1Cc1cccnc1
InChIInChI=1S/C15H23N3O2/c1-17(2)13-6-8-18(15(19)11-20-3)14(13)9-12-5-4-7-16-10-12/h4-5,7,10,13-14H,6,8-9,11H2,1-3H3/t13-,14+/m1/s1
InChIKeyHTFYOFZEJSLZJM-KGLIPLIRSA-N
XLogP0.80
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone (CID 97470923) is 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone is COCC(=O)N1CC[C@@H](N(C)C)[C@@H]1Cc1cccnc1.
What is the InChIKey of 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone?
The InChIKey is HTFYOFZEJSLZJM-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-17(2)13-6-8-18(15(19)11-20-3)14(13)9-12-5-4-7-16-10-12/h4-5,7,10,13-14H,6,8-9,11H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone?
1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone has a molecular weight of 277.37 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 97470923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).