2-[3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid

C20H22N2O3 — CID 122055855

IUPAC2-[3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid
SMILESCC1(CCc2ccccc2)CCN(C(=O)c2cc(C(=O)O)ccn2)C1
InChIInChI=1S/C20H22N2O3/c1-20(9-7-15-5-3-2-4-6-15)10-12-22(14-20)18(23)17-13-16(19(24)25)8-11-21-17/h2-6,8,11,13H,7,9-10,12,14H2,1H3,(H,24,25)
InChIKeyNMYDMPSITAEKGD-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.26
Rot. Bonds5

About 2-[3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid

2-[3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid (PubChem CID 122055855) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-[3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid
PubChem CID122055855
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name2-[3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid
SMILESCC1(CCc2ccccc2)CCN(C(=O)c2cc(C(=O)O)ccn2)C1
InChIInChI=1S/C20H22N2O3/c1-20(9-7-15-5-3-2-4-6-15)10-12-22(14-20)18(23)17-13-16(19(24)25)8-11-21-17/h2-6,8,11,13H,7,9-10,12,14H2,1H3,(H,24,25)
InChIKeyNMYDMPSITAEKGD-UHFFFAOYSA-N
XLogP3.26
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid (CID 122055855) is 2-[3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid is CC1(CCc2ccccc2)CCN(C(=O)c2cc(C(=O)O)ccn2)C1.
What is the InChIKey of 2-[3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid?
The InChIKey is NMYDMPSITAEKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-20(9-7-15-5-3-2-4-6-15)10-12-22(14-20)18(23)17-13-16(19(24)25)8-11-21-17/h2-6,8,11,13H,7,9-10,12,14H2,1H3,(H,24,25).
What are the key properties of 2-[3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid?
2-[3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid has a molecular weight of 338.41 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 122055855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).