3-[[(2S,3S)-3-(2-methoxyethoxy)-1-[[(3R)-oxolan-3-yl]methyl]pyrrolidin-2-yl]methyl]pyridine

C18H28N2O3 — CID 97470591

IUPAC3-[[(2S,3S)-3-(2-methoxyethoxy)-1-[[(3R)-oxolan-3-yl]methyl]pyrrolidin-2-yl]methyl]pyridine
SMILESCOCCO[C@H]1CCN(C[C@H]2CCOC2)[C@H]1Cc1cccnc1
InChIInChI=1S/C18H28N2O3/c1-21-9-10-23-18-4-7-20(13-16-5-8-22-14-16)17(18)11-15-3-2-6-19-12-15/h2-3,6,12,16-18H,4-5,7-11,13-14H2,1H3/t16-,17+,18+/m1/s1
InChIKeyHQDNVSKZXYPMRE-SQNIBIBYSA-N
MW320.43 g/mol
LogP1.77
Rot. Bonds8

About 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-[[(3R)-oxolan-3-yl]methyl]pyrrolidin-2-yl]methyl]pyridine

3-[[(2S,3S)-3-(2-methoxyethoxy)-1-[[(3R)-oxolan-3-yl]methyl]pyrrolidin-2-yl]methyl]pyridine (PubChem CID 97470591) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-[[(3R)-oxolan-3-yl]methyl]pyrrolidin-2-yl]methyl]pyridine.

Molecular Properties

Compound Name3-[[(2S,3S)-3-(2-methoxyethoxy)-1-[[(3R)-oxolan-3-yl]methyl]pyrrolidin-2-yl]methyl]pyridine
PubChem CID97470591
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name3-[[(2S,3S)-3-(2-methoxyethoxy)-1-[[(3R)-oxolan-3-yl]methyl]pyrrolidin-2-yl]methyl]pyridine
SMILESCOCCO[C@H]1CCN(C[C@H]2CCOC2)[C@H]1Cc1cccnc1
InChIInChI=1S/C18H28N2O3/c1-21-9-10-23-18-4-7-20(13-16-5-8-22-14-16)17(18)11-15-3-2-6-19-12-15/h2-3,6,12,16-18H,4-5,7-11,13-14H2,1H3/t16-,17+,18+/m1/s1
InChIKeyHQDNVSKZXYPMRE-SQNIBIBYSA-N
XLogP1.77
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S,3R)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 97470218
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
(2R,3R)-N-cyclopropyl-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
CID 125236994
3-[[(2S,3S)-3-(cyclopropylmethoxy)-1-(oxolan-3-yl)pyrrolidin-2-yl]methyl]pyridine
CID 131640472
4-methoxy-6-[(2R,3R)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyrimidine
CID 124795341
3-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid
CID 171695847
(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(oxan-4-ylmethyl)pyrrolidine
CID 97384216
3-[[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methyl]pyridine
CID 97384213
3-[[(2R,3R)-3-methoxy-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]pyridine
CID 124817739
3-(oxan-4-ylmethyl)pyridine;hydrochloride
CID 175648027
3-[[(2S,3S)-1-(oxan-4-yl)-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine
CID 97470609

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-[[(3R)-oxolan-3-yl]methyl]pyrrolidin-2-yl]methyl]pyridine?
The IUPAC name of 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-[[(3R)-oxolan-3-yl]methyl]pyrrolidin-2-yl]methyl]pyridine (CID 97470591) is 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-[[(3R)-oxolan-3-yl]methyl]pyrrolidin-2-yl]methyl]pyridine.
What is the SMILES notation for 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-[[(3R)-oxolan-3-yl]methyl]pyrrolidin-2-yl]methyl]pyridine?
The canonical SMILES for 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-[[(3R)-oxolan-3-yl]methyl]pyrrolidin-2-yl]methyl]pyridine is COCCO[C@H]1CCN(C[C@H]2CCOC2)[C@H]1Cc1cccnc1.
What is the InChIKey of 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-[[(3R)-oxolan-3-yl]methyl]pyrrolidin-2-yl]methyl]pyridine?
The InChIKey is HQDNVSKZXYPMRE-SQNIBIBYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-21-9-10-23-18-4-7-20(13-16-5-8-22-14-16)17(18)11-15-3-2-6-19-12-15/h2-3,6,12,16-18H,4-5,7-11,13-14H2,1H3/t16-,17+,18+/m1/s1.
What are the key properties of 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-[[(3R)-oxolan-3-yl]methyl]pyrrolidin-2-yl]methyl]pyridine?
3-[[(2S,3S)-3-(2-methoxyethoxy)-1-[[(3R)-oxolan-3-yl]methyl]pyrrolidin-2-yl]methyl]pyridine has a molecular weight of 320.43 g/mol, XLogP of 1.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-[[(3R)-oxolan-3-yl]methyl]pyrrolidin-2-yl]methyl]pyridine is sourced from PubChem (CID 97470591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).