4-[(3S)-3-(2-methoxyethoxy)pyrrolidin-1-yl]pyridine-2-carbonitrile

C13H17N3O2 — CID 164638621

IUPAC4-[(3S)-3-(2-methoxyethoxy)pyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESCOCCO[C@H]1CCN(c2ccnc(C#N)c2)C1
InChIInChI=1S/C13H17N3O2/c1-17-6-7-18-13-3-5-16(10-13)12-2-4-15-11(8-12)9-14/h2,4,8,13H,3,5-7,10H2,1H3/t13-/m0/s1
InChIKeyZLWGVWDKPFQJQI-ZDUSSCGKSA-N
MW247.30 g/mol
LogP1.19
Rot. Bonds5

About 4-[(3S)-3-(2-methoxyethoxy)pyrrolidin-1-yl]pyridine-2-carbonitrile

4-[(3S)-3-(2-methoxyethoxy)pyrrolidin-1-yl]pyridine-2-carbonitrile (PubChem CID 164638621) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-[(3S)-3-(2-methoxyethoxy)pyrrolidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(3S)-3-(2-methoxyethoxy)pyrrolidin-1-yl]pyridine-2-carbonitrile
PubChem CID164638621
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name4-[(3S)-3-(2-methoxyethoxy)pyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESCOCCO[C@H]1CCN(c2ccnc(C#N)c2)C1
InChIInChI=1S/C13H17N3O2/c1-17-6-7-18-13-3-5-16(10-13)12-2-4-15-11(8-12)9-14/h2,4,8,13H,3,5-7,10H2,1H3/t13-/m0/s1
InChIKeyZLWGVWDKPFQJQI-ZDUSSCGKSA-N
XLogP1.19
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.19
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 4-[(3S)-3-(2-methoxyethoxy)pyrrolidin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(3S)-3-(2-methoxyethoxy)pyrrolidin-1-yl]pyridine-2-carbonitrile (CID 164638621) is 4-[(3S)-3-(2-methoxyethoxy)pyrrolidin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(3S)-3-(2-methoxyethoxy)pyrrolidin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(3S)-3-(2-methoxyethoxy)pyrrolidin-1-yl]pyridine-2-carbonitrile is COCCO[C@H]1CCN(c2ccnc(C#N)c2)C1.
What is the InChIKey of 4-[(3S)-3-(2-methoxyethoxy)pyrrolidin-1-yl]pyridine-2-carbonitrile?
The InChIKey is ZLWGVWDKPFQJQI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-17-6-7-18-13-3-5-16(10-13)12-2-4-15-11(8-12)9-14/h2,4,8,13H,3,5-7,10H2,1H3/t13-/m0/s1.
What are the key properties of 4-[(3S)-3-(2-methoxyethoxy)pyrrolidin-1-yl]pyridine-2-carbonitrile?
4-[(3S)-3-(2-methoxyethoxy)pyrrolidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 247.30 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(2-methoxyethoxy)pyrrolidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 164638621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).