[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone

C12H17N3O3 — CID 79410918

IUPAC[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone
SMILESCN(C)c1ccc(C(=O)N2C[C@@H](O)[C@@H](O)C2)cn1
InChIInChI=1S/C12H17N3O3/c1-14(2)11-4-3-8(5-13-11)12(18)15-6-9(16)10(17)7-15/h3-5,9-10,16-17H,6-7H2,1-2H3/t9-,10+
InChIKeyMXGFYIZJQZMDNA-AOOOYVTPSA-N
MW251.29 g/mol
LogP-0.67
Rot. Bonds2

About [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone

[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone (PubChem CID 79410918) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone
PubChem CID79410918
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone
SMILESCN(C)c1ccc(C(=O)N2C[C@@H](O)[C@@H](O)C2)cn1
InChIInChI=1S/C12H17N3O3/c1-14(2)11-4-3-8(5-13-11)12(18)15-6-9(16)10(17)7-15/h3-5,9-10,16-17H,6-7H2,1-2H3/t9-,10+
InChIKeyMXGFYIZJQZMDNA-AOOOYVTPSA-N
XLogP-0.67
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[6-(dimethylamino)-3-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261774
1-[6-(dimethylamino)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 63007175
(3S)-1-[6-(dimethylamino)pyridine-3-carbonyl]piperidine-3-carboxylic acid
CID 81120843
3,9-diazabicyclo[4.2.1]nonan-3-yl-[6-(dimethylamino)-3-pyridinyl]methanone
CID 119636994
[6-(dimethylamino)-3-pyridinyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627239
[6-(dimethylamino)-3-pyridinyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78859312
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 79410382
1-[9-[6-(dimethylamino)pyridine-3-carbonyl]-4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
CID 171915691
2-[(3R,4S)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 118763210
[6-(dimethylamino)-3-pyridinyl]-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methanone
CID 129343902
4-[6-(dimethylamino)pyridine-3-carbonyl]-1,4-diazepan-2-one
CID 62896061
[6-(dimethylamino)-3-pyridinyl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone
CID 95343515

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone?
The IUPAC name of [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone (CID 79410918) is [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone.
What is the SMILES notation for [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone?
The canonical SMILES for [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone is CN(C)c1ccc(C(=O)N2C[C@@H](O)[C@@H](O)C2)cn1.
What is the InChIKey of [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone?
The InChIKey is MXGFYIZJQZMDNA-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-14(2)11-4-3-8(5-13-11)12(18)15-6-9(16)10(17)7-15/h3-5,9-10,16-17H,6-7H2,1-2H3/t9-,10+.
What are the key properties of [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone?
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone has a molecular weight of 251.29 g/mol, XLogP of -0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 79410918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).