2-[(3R)-3-[ethyl-[(3-formylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid

C20H23N3O3 — CID 141306596

IUPAC2-[(3R)-3-[ethyl-[(3-formylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESCCN(Cc1cccc(C=O)c1)[C@@H]1CCN(c2ncccc2C(=O)O)C1
InChIInChI=1S/C20H23N3O3/c1-2-22(12-15-5-3-6-16(11-15)14-24)17-8-10-23(13-17)19-18(20(25)26)7-4-9-21-19/h3-7,9,11,14,17H,2,8,10,12-13H2,1H3,(H,25,26)/t17-/m1/s1
InChIKeyBZLJJVLAOWLKQE-QGZVFWFLSA-N
MW353.42 g/mol
LogP2.69
Rot. Bonds7

About 2-[(3R)-3-[ethyl-[(3-formylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid

2-[(3R)-3-[ethyl-[(3-formylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 141306596) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[(3R)-3-[ethyl-[(3-formylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3R)-3-[ethyl-[(3-formylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid
PubChem CID141306596
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name2-[(3R)-3-[ethyl-[(3-formylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESCCN(Cc1cccc(C=O)c1)[C@@H]1CCN(c2ncccc2C(=O)O)C1
InChIInChI=1S/C20H23N3O3/c1-2-22(12-15-5-3-6-16(11-15)14-24)17-8-10-23(13-17)19-18(20(25)26)7-4-9-21-19/h3-7,9,11,14,17H,2,8,10,12-13H2,1H3,(H,25,26)/t17-/m1/s1
InChIKeyBZLJJVLAOWLKQE-QGZVFWFLSA-N
XLogP2.69
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-3-[ethyl-[(4-thiophen-2-ylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 141306628
3-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54974929
propan-2-yl 2-[(3R)-3-[ethyl-[[4-[[ethyl-[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]methyl]phenyl]methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate
CID 67323251
propan-2-yl 2-[(3R)-3-[[3-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate
CID 71233487
propan-2-yl 2-[(3R)-3-[ethyl-[[4-(4-methoxyphenyl)phenyl]methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate
CID 67323054
2-[3-(difluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 121201168
2-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 129499940
3-[3-[[cyclopentyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908588
propan-2-yl 2-[(3R)-3-[[3-[[1-(2-chloro-6-fluorophenyl)propan-2-ylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate
CID 67322603
2-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]pyridine-3-carboxylic acid
CID 129445709
2-(4-hydroxy-3-methylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 114678869
2-(3-ethylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 43430341

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[ethyl-[(3-formylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(3R)-3-[ethyl-[(3-formylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid (CID 141306596) is 2-[(3R)-3-[ethyl-[(3-formylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3R)-3-[ethyl-[(3-formylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3R)-3-[ethyl-[(3-formylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid is CCN(Cc1cccc(C=O)c1)[C@@H]1CCN(c2ncccc2C(=O)O)C1.
What is the InChIKey of 2-[(3R)-3-[ethyl-[(3-formylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is BZLJJVLAOWLKQE-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-2-22(12-15-5-3-6-16(11-15)14-24)17-8-10-23(13-17)19-18(20(25)26)7-4-9-21-19/h3-7,9,11,14,17H,2,8,10,12-13H2,1H3,(H,25,26)/t17-/m1/s1.
What are the key properties of 2-[(3R)-3-[ethyl-[(3-formylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid?
2-[(3R)-3-[ethyl-[(3-formylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 353.42 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[ethyl-[(3-formylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 141306596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).