(3,5-dimethylphenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate

C18H20N2O2 — CID 55381207

IUPAC(3,5-dimethylphenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate
SMILESCc1cc(C)cc(OC(=O)c2cccnc2N2CCCC2)c1
InChIInChI=1S/C18H20N2O2/c1-13-10-14(2)12-15(11-13)22-18(21)16-6-5-7-19-17(16)20-8-3-4-9-20/h5-7,10-12H,3-4,8-9H2,1-2H3
InChIKeyZTWRJVSTYIZIOA-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.52
Rot. Bonds3

About (3,5-dimethylphenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate

(3,5-dimethylphenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate (PubChem CID 55381207) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate
PubChem CID55381207
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name(3,5-dimethylphenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate
SMILESCc1cc(C)cc(OC(=O)c2cccnc2N2CCCC2)c1
InChIInChI=1S/C18H20N2O2/c1-13-10-14(2)12-15(11-13)22-18(21)16-6-5-7-19-17(16)20-8-3-4-9-20/h5-7,10-12H,3-4,8-9H2,1-2H3
InChIKeyZTWRJVSTYIZIOA-UHFFFAOYSA-N
XLogP3.52
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-pyrrolidin-1-ylpyridine-3-carboxylic acid
CID 2794739
2-piperidin-1-yl-N-(2,4,6-trimethylphenyl)pyridine-3-carboxamide
CID 84575233
(4-bromo-2-fluorophenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 9114502
methyl 2-[4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carboxylate
CID 70747461
2-ethoxyethyl 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55569349
[2-(azocan-1-yl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55441256
ethyl 4-(2-pyrrolidin-1-ylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 84574983
[2-oxo-2-(propan-2-ylamino)ethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 35188829
methyl 2-(4-methylpiperazin-1-yl)pyridine-3-carboxylate
CID 18536303
cyclohexylmethyl 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55527421
N-[2-(3-methylphenyl)ethyl]-2-piperidin-1-ylpyridine-3-carboxamide
CID 60611627
1-(3-methoxycarbonyl-2-pyridinyl)-3-methylpiperidine-3-carboxylic acid
CID 63135852

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate?
The IUPAC name of (3,5-dimethylphenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate (CID 55381207) is (3,5-dimethylphenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate.
What is the SMILES notation for (3,5-dimethylphenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate?
The canonical SMILES for (3,5-dimethylphenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate is Cc1cc(C)cc(OC(=O)c2cccnc2N2CCCC2)c1.
What is the InChIKey of (3,5-dimethylphenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate?
The InChIKey is ZTWRJVSTYIZIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-13-10-14(2)12-15(11-13)22-18(21)16-6-5-7-19-17(16)20-8-3-4-9-20/h5-7,10-12H,3-4,8-9H2,1-2H3.
What are the key properties of (3,5-dimethylphenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate?
(3,5-dimethylphenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate has a molecular weight of 296.37 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 2-pyrrolidin-1-ylpyridine-3-carboxylate is sourced from PubChem (CID 55381207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).