3-methyl-1-(4-pyridin-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid

C18H18N2O4 — CID 154845457

IUPAC3-methyl-1-(4-pyridin-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2ccc(Oc3ccccn3)cc2)C1
InChIInChI=1S/C18H18N2O4/c1-18(17(22)23)9-11-20(12-18)16(21)13-5-7-14(8-6-13)24-15-4-2-3-10-19-15/h2-8,10H,9,11-12H2,1H3,(H,22,23)
InChIKeyYVUBCUVLKIJHID-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.81
Rot. Bonds4

About 3-methyl-1-(4-pyridin-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid

3-methyl-1-(4-pyridin-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 154845457) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 3-methyl-1-(4-pyridin-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(4-pyridin-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID154845457
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name3-methyl-1-(4-pyridin-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2ccc(Oc3ccccn3)cc2)C1
InChIInChI=1S/C18H18N2O4/c1-18(17(22)23)9-11-20(12-18)16(21)13-5-7-14(8-6-13)24-15-4-2-3-10-19-15/h2-8,10H,9,11-12H2,1H3,(H,22,23)
InChIKeyYVUBCUVLKIJHID-UHFFFAOYSA-N
XLogP2.81
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-pyridin-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(4-pyridin-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid (CID 154845457) is 3-methyl-1-(4-pyridin-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(4-pyridin-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(4-pyridin-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2ccc(Oc3ccccn3)cc2)C1.
What is the InChIKey of 3-methyl-1-(4-pyridin-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YVUBCUVLKIJHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-18(17(22)23)9-11-20(12-18)16(21)13-5-7-14(8-6-13)24-15-4-2-3-10-19-15/h2-8,10H,9,11-12H2,1H3,(H,22,23).
What are the key properties of 3-methyl-1-(4-pyridin-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(4-pyridin-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 326.35 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-pyridin-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 154845457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).