[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone

C17H27N3O4 — CID 70763320

IUPAC[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
SMILESCCN(CCO)C[C@@H]1CN(C(=O)c2cccnc2OC)C[C@@H]1CO
InChIInChI=1S/C17H27N3O4/c1-3-19(7-8-21)9-13-10-20(11-14(13)12-22)17(23)15-5-4-6-18-16(15)24-2/h4-6,13-14,21-22H,3,7-12H2,1-2H3/t13-,14-/m1/s1
InChIKeyPTVXZCHVMKYDKQ-ZIAGYGMSSA-N
MW337.42 g/mol
LogP0.08
Rot. Bonds8

About [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone

[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone (PubChem CID 70763320) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
PubChem CID70763320
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Name[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
SMILESCCN(CCO)C[C@@H]1CN(C(=O)c2cccnc2OC)C[C@@H]1CO
InChIInChI=1S/C17H27N3O4/c1-3-19(7-8-21)9-13-10-20(11-14(13)12-22)17(23)15-5-4-6-18-16(15)24-2/h4-6,13-14,21-22H,3,7-12H2,1-2H3/t13-,14-/m1/s1
InChIKeyPTVXZCHVMKYDKQ-ZIAGYGMSSA-N
XLogP0.08
TPSA86.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2,3-dichlorophenyl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70719148
(2,5-dimethylfuran-3-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70781211
(4-amino-3-ethylpiperidin-1-yl)-(2-methoxy-3-pyridinyl)methanone
CID 81458525
2-(benzotriazol-2-yl)-1-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 70734253
[(2R)-2-ethylmorpholin-4-yl]-(2-methoxy-3-pyridinyl)methanone
CID 94023356
(3,5-difluoro-2-pyridinyl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70712382
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-methoxy-3-pyridinyl)methanone
CID 66211207
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 114960651
2-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxo-N-phenylacetamide
CID 70721320
[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-methoxy-3-pyridinyl)methanone
CID 56864464
(3,3-difluoroazetidin-1-yl)-(2-methoxy-3-pyridinyl)methanone
CID 122269321
[3-(bromomethyl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 80660116

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone?
The IUPAC name of [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone (CID 70763320) is [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone.
What is the SMILES notation for [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone?
The canonical SMILES for [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone is CCN(CCO)C[C@@H]1CN(C(=O)c2cccnc2OC)C[C@@H]1CO.
What is the InChIKey of [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone?
The InChIKey is PTVXZCHVMKYDKQ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-3-19(7-8-21)9-13-10-20(11-14(13)12-22)17(23)15-5-4-6-18-16(15)24-2/h4-6,13-14,21-22H,3,7-12H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone?
[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone has a molecular weight of 337.42 g/mol, XLogP of 0.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone is sourced from PubChem (CID 70763320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).