2-(3-benzylpyrrolidine-1-carbonyl)pyridine-4-carboxylic acid

C18H18N2O3 — CID 122055218

IUPAC2-(3-benzylpyrrolidine-1-carbonyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(C(=O)N2CCC(Cc3ccccc3)C2)c1
InChIInChI=1S/C18H18N2O3/c21-17(16-11-15(18(22)23)6-8-19-16)20-9-7-14(12-20)10-13-4-2-1-3-5-13/h1-6,8,11,14H,7,9-10,12H2,(H,22,23)
InChIKeyGWNUNZRJRZSVBN-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.48
Rot. Bonds4

About 2-(3-benzylpyrrolidine-1-carbonyl)pyridine-4-carboxylic acid

2-(3-benzylpyrrolidine-1-carbonyl)pyridine-4-carboxylic acid (PubChem CID 122055218) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-(3-benzylpyrrolidine-1-carbonyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-benzylpyrrolidine-1-carbonyl)pyridine-4-carboxylic acid
PubChem CID122055218
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name2-(3-benzylpyrrolidine-1-carbonyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(C(=O)N2CCC(Cc3ccccc3)C2)c1
InChIInChI=1S/C18H18N2O3/c21-17(16-11-15(18(22)23)6-8-19-16)20-9-7-14(12-20)10-13-4-2-1-3-5-13/h1-6,8,11,14H,7,9-10,12H2,(H,22,23)
InChIKeyGWNUNZRJRZSVBN-UHFFFAOYSA-N
XLogP2.48
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-benzylpiperidin-1-yl)-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109205137
(4-benzylpiperidin-1-yl)-[4-(4-methylpiperidin-1-yl)-2-pyridinyl]methanone
CID 109205317
[4-(benzylamino)-2-pyridinyl]-(4-benzylpiperidin-1-yl)methanone
CID 109209814
(4-benzylpiperidin-1-yl)-[4-(N-methylanilino)-2-pyridinyl]methanone
CID 109217921
3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid
CID 120691977
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-benzylpyrrolidin-1-yl)methanone
CID 119725047
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
2-(4-phenoxypiperidine-1-carbonyl)pyridine-4-carboxylic acid
CID 122055245
(4-benzylpiperidin-1-yl)-[4-(prop-2-enylamino)-2-pyridinyl]methanone
CID 109202348
3-[[1-(3H-benzimidazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 56886998
2-[3-(2-methylpropoxy)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid
CID 122056069
[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 166613031

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylpyrrolidine-1-carbonyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(3-benzylpyrrolidine-1-carbonyl)pyridine-4-carboxylic acid (CID 122055218) is 2-(3-benzylpyrrolidine-1-carbonyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(3-benzylpyrrolidine-1-carbonyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(3-benzylpyrrolidine-1-carbonyl)pyridine-4-carboxylic acid is O=C(O)c1ccnc(C(=O)N2CCC(Cc3ccccc3)C2)c1.
What is the InChIKey of 2-(3-benzylpyrrolidine-1-carbonyl)pyridine-4-carboxylic acid?
The InChIKey is GWNUNZRJRZSVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c21-17(16-11-15(18(22)23)6-8-19-16)20-9-7-14(12-20)10-13-4-2-1-3-5-13/h1-6,8,11,14H,7,9-10,12H2,(H,22,23).
What are the key properties of 2-(3-benzylpyrrolidine-1-carbonyl)pyridine-4-carboxylic acid?
2-(3-benzylpyrrolidine-1-carbonyl)pyridine-4-carboxylic acid has a molecular weight of 310.35 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylpyrrolidine-1-carbonyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 122055218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).