3-(2-isocyanoethyl)-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine

C13H17N3 — CID 58537427

IUPAC3-(2-isocyanoethyl)-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine
SMILES[C-]#[N+]CCc1cncc([C@@H]2CCCN2C)c1
InChIInChI=1S/C13H17N3/c1-14-6-5-11-8-12(10-15-9-11)13-4-3-7-16(13)2/h8-10,13H,3-7H2,2H3/t13-/m0/s1
InChIKeyOLAJYBXLCTUZEI-ZDUSSCGKSA-N
MW215.30 g/mol
LogP2.31
Rot. Bonds3

About 3-(2-isocyanoethyl)-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine

3-(2-isocyanoethyl)-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine (PubChem CID 58537427) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-(2-isocyanoethyl)-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine.

Molecular Properties

Compound Name3-(2-isocyanoethyl)-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine
PubChem CID58537427
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name3-(2-isocyanoethyl)-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine
SMILES[C-]#[N+]CCc1cncc([C@@H]2CCCN2C)c1
InChIInChI=1S/C13H17N3/c1-14-6-5-11-8-12(10-15-9-11)13-4-3-7-16(13)2/h8-10,13H,3-7H2,2H3/t13-/m0/s1
InChIKeyOLAJYBXLCTUZEI-ZDUSSCGKSA-N
XLogP2.31
TPSA20.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propyl]butane-1,4-diamine
CID 150406951
5-(1-methylpyrrolidin-2-yl)pyridin-3-amine
CID 22336401
3-iodo-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;sulfane
CID 162140698
3-ethynyl-5-[(2R)-1-methylpyrrolidin-2-yl]pyridine
CID 10559473
3-(1-methylpyrrolidin-2-yl)-5-phenylpyridine
CID 19694355
1-N-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propyl]decane-1,6-diamine
CID 150875218
4-amino-N-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propyl]cyclohexane-1-carboxamide
CID 58537410
trimethyl-[2-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]ethynyl]silane
CID 19694299
3-(1-methyl(115N)azolidin-2-yl)pyridine
CID 11126596
hydron;bis(3-(1-methylpyrrolidin-2-yl)pyridine)
CID 158783488
3-(1-methylpyrrolidin-2-yl)pyridine;propane
CID 91386217
ethane;3-(1-methylpyrrolidin-2-yl)pyridine
CID 144528341

Frequently Asked Questions

What is the IUPAC name of 3-(2-isocyanoethyl)-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine?
The IUPAC name of 3-(2-isocyanoethyl)-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine (CID 58537427) is 3-(2-isocyanoethyl)-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine.
What is the SMILES notation for 3-(2-isocyanoethyl)-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine?
The canonical SMILES for 3-(2-isocyanoethyl)-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine is [C-]#[N+]CCc1cncc([C@@H]2CCCN2C)c1.
What is the InChIKey of 3-(2-isocyanoethyl)-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine?
The InChIKey is OLAJYBXLCTUZEI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17N3/c1-14-6-5-11-8-12(10-15-9-11)13-4-3-7-16(13)2/h8-10,13H,3-7H2,2H3/t13-/m0/s1.
What are the key properties of 3-(2-isocyanoethyl)-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine?
3-(2-isocyanoethyl)-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine has a molecular weight of 215.30 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-isocyanoethyl)-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine is sourced from PubChem (CID 58537427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).