(3S,4R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

C18H21N3O2 — CID 70745277

IUPAC(3S,4R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
SMILESCCc1ccc(CN2C[C@@H](C(=O)O)[C@H](c3cccnc3)C2)nc1
InChIInChI=1S/C18H21N3O2/c1-2-13-5-6-15(20-8-13)10-21-11-16(17(12-21)18(22)23)14-4-3-7-19-9-14/h3-9,16-17H,2,10-12H2,1H3,(H,22,23)/t16-,17+/m0/s1
InChIKeySWDZHIKQMMLGDQ-DLBZAZTESA-N
MW311.39 g/mol
LogP2.34
Rot. Bonds5

About (3S,4R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

(3S,4R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid (PubChem CID 70745277) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is (3S,4R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
PubChem CID70745277
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name(3S,4R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
SMILESCCc1ccc(CN2C[C@@H](C(=O)O)[C@H](c3cccnc3)C2)nc1
InChIInChI=1S/C18H21N3O2/c1-2-13-5-6-15(20-8-13)10-21-11-16(17(12-21)18(22)23)14-4-3-7-19-9-14/h3-9,16-17H,2,10-12H2,1H3,(H,22,23)/t16-,17+/m0/s1
InChIKeySWDZHIKQMMLGDQ-DLBZAZTESA-N
XLogP2.34
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid (CID 70745277) is (3S,4R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid is CCc1ccc(CN2C[C@@H](C(=O)O)[C@H](c3cccnc3)C2)nc1.
What is the InChIKey of (3S,4R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The InChIKey is SWDZHIKQMMLGDQ-DLBZAZTESA-N. The full InChI is InChI=1S/C18H21N3O2/c1-2-13-5-6-15(20-8-13)10-21-11-16(17(12-21)18(22)23)14-4-3-7-19-9-14/h3-9,16-17H,2,10-12H2,1H3,(H,22,23)/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid has a molecular weight of 311.39 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70745277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).