4-[[(2S,3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]pyridine

C20H28N2O3 — CID 97470831

IUPAC4-[[(2S,3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]pyridine
SMILESCOCCO[C@H]1CCN(Cc2cc(C)c(C)o2)[C@H]1Cc1ccncc1
InChIInChI=1S/C20H28N2O3/c1-15-12-18(25-16(15)2)14-22-9-6-20(24-11-10-23-3)19(22)13-17-4-7-21-8-5-17/h4-5,7-8,12,19-20H,6,9-11,13-14H2,1-3H3/t19-,20-/m0/s1
InChIKeyMBZLPTIIAZRAKV-PMACEKPBSA-N
MW344.46 g/mol
LogP3.14
Rot. Bonds8

About 4-[[(2S,3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]pyridine

4-[[(2S,3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]pyridine (PubChem CID 97470831) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 4-[[(2S,3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]pyridine.

Molecular Properties

Compound Name4-[[(2S,3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]pyridine
PubChem CID97470831
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name4-[[(2S,3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]pyridine
SMILESCOCCO[C@H]1CCN(Cc2cc(C)c(C)o2)[C@H]1Cc1ccncc1
InChIInChI=1S/C20H28N2O3/c1-15-12-18(25-16(15)2)14-22-9-6-20(24-11-10-23-3)19(22)13-17-4-7-21-8-5-17/h4-5,7-8,12,19-20H,6,9-11,13-14H2,1-3H3/t19-,20-/m0/s1
InChIKeyMBZLPTIIAZRAKV-PMACEKPBSA-N
XLogP3.14
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.14
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)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]pyridine
CID 97470374
4-[[(2S,3R)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155832079
2-[[(2R,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1-methylimidazole
CID 124816993
4-[[(2S,3R)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 97470218
4-[[(2S,3R)-3-methoxy-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridine
CID 97470361
(4aS,7S,7aR)-4-[(4,5-dimethylfuran-2-yl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155849121
[(2R,3R)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 133141846
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-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole
CID 97384259
2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6-methylpyridine
CID 97470389
3-[[(2S,3S)-3-(2-methoxyethoxy)-1-[[(3R)-oxolan-3-yl]methyl]pyrrolidin-2-yl]methyl]pyridine
CID 97470591
2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole
CID 97470708

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]pyridine?
The IUPAC name of 4-[[(2S,3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]pyridine (CID 97470831) is 4-[[(2S,3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]pyridine.
What is the SMILES notation for 4-[[(2S,3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]pyridine?
The canonical SMILES for 4-[[(2S,3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]pyridine is COCCO[C@H]1CCN(Cc2cc(C)c(C)o2)[C@H]1Cc1ccncc1.
What is the InChIKey of 4-[[(2S,3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]pyridine?
The InChIKey is MBZLPTIIAZRAKV-PMACEKPBSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-15-12-18(25-16(15)2)14-22-9-6-20(24-11-10-23-3)19(22)13-17-4-7-21-8-5-17/h4-5,7-8,12,19-20H,6,9-11,13-14H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of 4-[[(2S,3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]pyridine?
4-[[(2S,3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]pyridine has a molecular weight of 344.46 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]pyridine is sourced from PubChem (CID 97470831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).