[(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone

C14H21N3O2 — CID 134804354

IUPAC[(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone
SMILESCc1cccc(C(=O)N2C[C@@H](CO)[C@H](N(C)C)C2)n1
InChIInChI=1S/C14H21N3O2/c1-10-5-4-6-12(15-10)14(19)17-7-11(9-18)13(8-17)16(2)3/h4-6,11,13,18H,7-9H2,1-3H3/t11-,13+/m0/s1
InChIKeyFPJBVXOMMMJMNU-WCQYABFASA-N
MW263.34 g/mol
LogP0.38
Rot. Bonds3

About [(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone

[(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone (PubChem CID 134804354) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is [(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone
PubChem CID134804354
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name[(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone
SMILESCc1cccc(C(=O)N2C[C@@H](CO)[C@H](N(C)C)C2)n1
InChIInChI=1S/C14H21N3O2/c1-10-5-4-6-12(15-10)14(19)17-7-11(9-18)13(8-17)16(2)3/h4-6,11,13,18H,7-9H2,1-3H3/t11-,13+/m0/s1
InChIKeyFPJBVXOMMMJMNU-WCQYABFASA-N
XLogP0.38
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone?
The IUPAC name of [(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone (CID 134804354) is [(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone?
The canonical SMILES for [(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone is Cc1cccc(C(=O)N2C[C@@H](CO)[C@H](N(C)C)C2)n1.
What is the InChIKey of [(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone?
The InChIKey is FPJBVXOMMMJMNU-WCQYABFASA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10-5-4-6-12(15-10)14(19)17-7-11(9-18)13(8-17)16(2)3/h4-6,11,13,18H,7-9H2,1-3H3/t11-,13+/m0/s1.
What are the key properties of [(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone?
[(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone has a molecular weight of 263.34 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 134804354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).