[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone

C15H23N3O2 — CID 99931569

IUPAC[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
SMILESCc1cc(C(=O)N2CC[C@](O)(CN(C)C)C2)cc(C)n1
InChIInChI=1S/C15H23N3O2/c1-11-7-13(8-12(2)16-11)14(19)18-6-5-15(20,10-18)9-17(3)4/h7-8,20H,5-6,9-10H2,1-4H3/t15-/m0/s1
InChIKeyLSBGORGHSDJGJD-HNNXBMFYSA-N
MW277.37 g/mol
LogP0.84
Rot. Bonds3

About [(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone

[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone (PubChem CID 99931569) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is [(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
PubChem CID99931569
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
SMILESCc1cc(C(=O)N2CC[C@](O)(CN(C)C)C2)cc(C)n1
InChIInChI=1S/C15H23N3O2/c1-11-7-13(8-12(2)16-11)14(19)18-6-5-15(20,10-18)9-17(3)4/h7-8,20H,5-6,9-10H2,1-4H3/t15-/m0/s1
InChIKeyLSBGORGHSDJGJD-HNNXBMFYSA-N
XLogP0.84
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone?
The IUPAC name of [(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone (CID 99931569) is [(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone.
What is the SMILES notation for [(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone?
The canonical SMILES for [(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone is Cc1cc(C(=O)N2CC[C@](O)(CN(C)C)C2)cc(C)n1.
What is the InChIKey of [(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone?
The InChIKey is LSBGORGHSDJGJD-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-11-7-13(8-12(2)16-11)14(19)18-6-5-15(20,10-18)9-17(3)4/h7-8,20H,5-6,9-10H2,1-4H3/t15-/m0/s1.
What are the key properties of [(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone?
[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone has a molecular weight of 277.37 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone is sourced from PubChem (CID 99931569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).