3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine

C18H24N2O2S — CID 97470573

IUPAC3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine
SMILESCOCCO[C@H]1CCN(Cc2ccsc2)[C@H]1Cc1cccnc1
InChIInChI=1S/C18H24N2O2S/c1-21-8-9-22-18-4-7-20(13-16-5-10-23-14-16)17(18)11-15-3-2-6-19-12-15/h2-3,5-6,10,12,14,17-18H,4,7-9,11,13H2,1H3/t17-,18-/m0/s1
InChIKeyMKUCCCUSERPHJN-ROUUACIJSA-N
MW332.47 g/mol
LogP2.99
Rot. Bonds8

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

3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine (PubChem CID 97470573) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine.

Molecular Properties

Compound Name3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine
PubChem CID97470573
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine
SMILESCOCCO[C@H]1CCN(Cc2ccsc2)[C@H]1Cc1cccnc1
InChIInChI=1S/C18H24N2O2S/c1-21-8-9-22-18-4-7-20(13-16-5-10-23-14-16)17(18)11-15-3-2-6-19-12-15/h2-3,5-6,10,12,14,17-18H,4,7-9,11,13H2,1H3/t17-,18-/m0/s1
InChIKeyMKUCCCUSERPHJN-ROUUACIJSA-N
XLogP2.99
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.99
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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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine?
The IUPAC name of 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine (CID 97470573) is 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine.
What is the SMILES notation for 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine?
The canonical SMILES for 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine is COCCO[C@H]1CCN(Cc2ccsc2)[C@H]1Cc1cccnc1.
What is the InChIKey of 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine?
The InChIKey is MKUCCCUSERPHJN-ROUUACIJSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-21-8-9-22-18-4-7-20(13-16-5-10-23-14-16)17(18)11-15-3-2-6-19-12-15/h2-3,5-6,10,12,14,17-18H,4,7-9,11,13H2,1H3/t17-,18-/m0/s1.
What are the key properties of 3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine?
3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine has a molecular weight of 332.47 g/mol, XLogP of 2.99, 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-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine is sourced from PubChem (CID 97470573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).