1-[(3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidin-1-yl]-3-[(3R)-oxolan-3-yl]propan-1-one

C18H27N3O3 — CID 129331719

IUPAC1-[(3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidin-1-yl]-3-[(3R)-oxolan-3-yl]propan-1-one
SMILESCN(C)c1ncccc1O[C@H]1CCN(C(=O)CC[C@@H]2CCOC2)C1
InChIInChI=1S/C18H27N3O3/c1-20(2)18-16(4-3-9-19-18)24-15-7-10-21(12-15)17(22)6-5-14-8-11-23-13-14/h3-4,9,14-15H,5-8,10-13H2,1-2H3/t14-,15+/m1/s1
InChIKeyJWPHRFKPCQGFCF-CABCVRRESA-N
MW333.43 g/mol
LogP1.94
Rot. Bonds6

About 1-[(3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidin-1-yl]-3-[(3R)-oxolan-3-yl]propan-1-one

1-[(3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidin-1-yl]-3-[(3R)-oxolan-3-yl]propan-1-one (PubChem CID 129331719) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[(3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidin-1-yl]-3-[(3R)-oxolan-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidin-1-yl]-3-[(3R)-oxolan-3-yl]propan-1-one
PubChem CID129331719
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name1-[(3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidin-1-yl]-3-[(3R)-oxolan-3-yl]propan-1-one
SMILESCN(C)c1ncccc1O[C@H]1CCN(C(=O)CC[C@@H]2CCOC2)C1
InChIInChI=1S/C18H27N3O3/c1-20(2)18-16(4-3-9-19-18)24-15-7-10-21(12-15)17(22)6-5-14-8-11-23-13-14/h3-4,9,14-15H,5-8,10-13H2,1-2H3/t14-,15+/m1/s1
InChIKeyJWPHRFKPCQGFCF-CABCVRRESA-N
XLogP1.94
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-(oxan-2-yl)ethanone
CID 128993625
2-[3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidin-1-yl]-N-methyl-2-oxoethanesulfonamide
CID 128967651
1-[2-[(3R)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-oxoethyl]-3-methylurea
CID 129475491
(5S)-5-[2-[(3R)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 129475615
1-[2-[3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 128965314
1-[2-[3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 128992413
2-(cyclopropylmethoxy)-1-[3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one
CID 128966316
(3R)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]-N-pyridin-2-ylpyrrolidine-1-carboxamide
CID 129477549
2-[2-[3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one
CID 128967014
[(3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 129476756
1-[(3R)-3-[(3R)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 129340088
1-[3-[3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 128965218

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidin-1-yl]-3-[(3R)-oxolan-3-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidin-1-yl]-3-[(3R)-oxolan-3-yl]propan-1-one (CID 129331719) is 1-[(3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidin-1-yl]-3-[(3R)-oxolan-3-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidin-1-yl]-3-[(3R)-oxolan-3-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidin-1-yl]-3-[(3R)-oxolan-3-yl]propan-1-one is CN(C)c1ncccc1O[C@H]1CCN(C(=O)CC[C@@H]2CCOC2)C1.
What is the InChIKey of 1-[(3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidin-1-yl]-3-[(3R)-oxolan-3-yl]propan-1-one?
The InChIKey is JWPHRFKPCQGFCF-CABCVRRESA-N. The full InChI is InChI=1S/C18H27N3O3/c1-20(2)18-16(4-3-9-19-18)24-15-7-10-21(12-15)17(22)6-5-14-8-11-23-13-14/h3-4,9,14-15H,5-8,10-13H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of 1-[(3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidin-1-yl]-3-[(3R)-oxolan-3-yl]propan-1-one?
1-[(3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidin-1-yl]-3-[(3R)-oxolan-3-yl]propan-1-one has a molecular weight of 333.43 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[2-(dimethylamino)-3-pyridinyl]oxy]pyrrolidin-1-yl]-3-[(3R)-oxolan-3-yl]propan-1-one is sourced from PubChem (CID 129331719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).