2-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid

C19H22N2O2 — CID 50976180

IUPAC2-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1CN1CCCC1CCc1ccccc1
InChIInChI=1S/C19H22N2O2/c22-19(23)17-9-4-12-20-18(17)14-21-13-5-8-16(21)11-10-15-6-2-1-3-7-15/h1-4,6-7,9,12,16H,5,8,10-11,13-14H2,(H,22,23)
InChIKeyCYHPOUKAKCYEBL-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.38
Rot. Bonds6

About 2-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid

2-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 50976180) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid
PubChem CID50976180
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name2-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1CN1CCCC1CCc1ccccc1
InChIInChI=1S/C19H22N2O2/c22-19(23)17-9-4-12-20-18(17)14-21-13-5-8-16(21)11-10-15-6-2-1-3-7-15/h1-4,6-7,9,12,16H,5,8,10-11,13-14H2,(H,22,23)
InChIKeyCYHPOUKAKCYEBL-UHFFFAOYSA-N
XLogP3.38
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid (CID 50976180) is 2-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1CN1CCCC1CCc1ccccc1.
What is the InChIKey of 2-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid?
The InChIKey is CYHPOUKAKCYEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c22-19(23)17-9-4-12-20-18(17)14-21-13-5-8-16(21)11-10-15-6-2-1-3-7-15/h1-4,6-7,9,12,16H,5,8,10-11,13-14H2,(H,22,23).
What are the key properties of 2-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid?
2-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 310.40 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 50976180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).