4-[[(2S,3R)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole

C19H27N3O3 — CID 97470218

IUPAC4-[[(2S,3R)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCOCCO[C@@H]1CCN(Cc2c(C)noc2C)[C@H]1Cc1cccnc1
InChIInChI=1S/C19H27N3O3/c1-14-17(15(2)25-21-14)13-22-8-6-19(24-10-9-23-3)18(22)11-16-5-4-7-20-12-16/h4-5,7,12,18-19H,6,8-11,13H2,1-3H3/t18-,19+/m0/s1
InChIKeyAWHQENOQHWHWKU-RBUKOAKNSA-N
MW345.44 g/mol
LogP2.54
Rot. Bonds8

About 4-[[(2S,3R)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole

4-[[(2S,3R)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 97470218) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-[[(2S,3R)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[(2S,3R)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
PubChem CID97470218
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name4-[[(2S,3R)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCOCCO[C@@H]1CCN(Cc2c(C)noc2C)[C@H]1Cc1cccnc1
InChIInChI=1S/C19H27N3O3/c1-14-17(15(2)25-21-14)13-22-8-6-19(24-10-9-23-3)18(22)11-16-5-4-7-20-12-16/h4-5,7,12,18-19H,6,8-11,13H2,1-3H3/t18-,19+/m0/s1
InChIKeyAWHQENOQHWHWKU-RBUKOAKNSA-N
XLogP2.54
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[(2S,3S)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 155848482
4-[[(2R,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 124789164
3-[[(2S,3S)-3-(2-methoxyethoxy)-1-[[(3R)-oxolan-3-yl]methyl]pyrrolidin-2-yl]methyl]pyridine
CID 97470591
4-[[(4S,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 97421686
3-[[(2R,3R)-1-cyclopropylsulfonyl-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]pyridine
CID 124797335
3-[[(2S,3S)-1-cyclopropylsulfonyl-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]pyridine
CID 97470594
3,5-dimethyl-4-[[2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,2-oxazole
CID 131697561
3-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid
CID 171695847
(2R,3R)-N-cyclopropyl-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
CID 125236994
4-methoxy-6-[(2R,3R)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyrimidine
CID 124795341
4-[[(2S,3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]pyridine
CID 97470831
3-[[(2R,3R)-3-methoxy-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]pyridine
CID 124817739

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[(2S,3R)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole (CID 97470218) is 4-[[(2S,3R)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[(2S,3R)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[(2S,3R)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole is COCCO[C@@H]1CCN(Cc2c(C)noc2C)[C@H]1Cc1cccnc1.
What is the InChIKey of 4-[[(2S,3R)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is AWHQENOQHWHWKU-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-14-17(15(2)25-21-14)13-22-8-6-19(24-10-9-23-3)18(22)11-16-5-4-7-20-12-16/h4-5,7,12,18-19H,6,8-11,13H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of 4-[[(2S,3R)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole?
4-[[(2S,3R)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 345.44 g/mol, XLogP of 2.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3R)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 97470218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).