3-cyanopropyl 2-pyrrolidin-1-ylpyridine-3-carboxylate

C14H17N3O2 — CID 55567831

IUPAC3-cyanopropyl 2-pyrrolidin-1-ylpyridine-3-carboxylate
SMILESN#CCCCOC(=O)c1cccnc1N1CCCC1
InChIInChI=1S/C14H17N3O2/c15-7-1-4-11-19-14(18)12-6-5-8-16-13(12)17-9-2-3-10-17/h5-6,8H,1-4,9-11H2
InChIKeyWWZZLQYHSKXXMP-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.14
Rot. Bonds5

About 3-cyanopropyl 2-pyrrolidin-1-ylpyridine-3-carboxylate

3-cyanopropyl 2-pyrrolidin-1-ylpyridine-3-carboxylate (PubChem CID 55567831) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-cyanopropyl 2-pyrrolidin-1-ylpyridine-3-carboxylate.

Molecular Properties

Compound Name3-cyanopropyl 2-pyrrolidin-1-ylpyridine-3-carboxylate
PubChem CID55567831
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-cyanopropyl 2-pyrrolidin-1-ylpyridine-3-carboxylate
SMILESN#CCCCOC(=O)c1cccnc1N1CCCC1
InChIInChI=1S/C14H17N3O2/c15-7-1-4-11-19-14(18)12-6-5-8-16-13(12)17-9-2-3-10-17/h5-6,8H,1-4,9-11H2
InChIKeyWWZZLQYHSKXXMP-UHFFFAOYSA-N
XLogP2.14
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-cyanopropyl 2-pyrrolidin-1-ylpyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethoxyethyl 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55569349
[2-(azocan-1-yl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55441256
[2-oxo-2-(propan-2-ylamino)ethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 35188829
cyclohexylmethyl 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55527421
2-pyrrolidin-1-ylpyridine-3-carboxylic acid
CID 2794739
ethyl 2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylate
CID 71741541
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55441306
3-cyanopropyl 2-methylsulfonylbenzoate
CID 43022219
[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55441207
[2-(2,5-difluorophenyl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 43056440
2-(azepan-1-yl)-N,N-diethylpyridine-3-carboxamide
CID 84577154
3-cyanopropyl 2-amino-3-methylbenzoate
CID 60733416

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl 2-pyrrolidin-1-ylpyridine-3-carboxylate?
The IUPAC name of 3-cyanopropyl 2-pyrrolidin-1-ylpyridine-3-carboxylate (CID 55567831) is 3-cyanopropyl 2-pyrrolidin-1-ylpyridine-3-carboxylate.
What is the SMILES notation for 3-cyanopropyl 2-pyrrolidin-1-ylpyridine-3-carboxylate?
The canonical SMILES for 3-cyanopropyl 2-pyrrolidin-1-ylpyridine-3-carboxylate is N#CCCCOC(=O)c1cccnc1N1CCCC1.
What is the InChIKey of 3-cyanopropyl 2-pyrrolidin-1-ylpyridine-3-carboxylate?
The InChIKey is WWZZLQYHSKXXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c15-7-1-4-11-19-14(18)12-6-5-8-16-13(12)17-9-2-3-10-17/h5-6,8H,1-4,9-11H2.
What are the key properties of 3-cyanopropyl 2-pyrrolidin-1-ylpyridine-3-carboxylate?
3-cyanopropyl 2-pyrrolidin-1-ylpyridine-3-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl 2-pyrrolidin-1-ylpyridine-3-carboxylate is sourced from PubChem (CID 55567831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).