(3R,4S)-1-(2-methyl-2-piperidin-1-ylpropyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

C19H29N3O2 — CID 133119537

IUPAC(3R,4S)-1-(2-methyl-2-piperidin-1-ylpropyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)(CN1C[C@H](C(=O)O)[C@@H](c2ccncc2)C1)N1CCCCC1
InChIInChI=1S/C19H29N3O2/c1-19(2,22-10-4-3-5-11-22)14-21-12-16(17(13-21)18(23)24)15-6-8-20-9-7-15/h6-9,16-17H,3-5,10-14H2,1-2H3,(H,23,24)/t16-,17+/m1/s1
InChIKeyFWXDGGYTPWOPTE-SJORKVTESA-N
MW331.46 g/mol
LogP2.45
Rot. Bonds5

About (3R,4S)-1-(2-methyl-2-piperidin-1-ylpropyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

(3R,4S)-1-(2-methyl-2-piperidin-1-ylpropyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid (PubChem CID 133119537) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (3R,4S)-1-(2-methyl-2-piperidin-1-ylpropyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(2-methyl-2-piperidin-1-ylpropyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
PubChem CID133119537
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name(3R,4S)-1-(2-methyl-2-piperidin-1-ylpropyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)(CN1C[C@H](C(=O)O)[C@@H](c2ccncc2)C1)N1CCCCC1
InChIInChI=1S/C19H29N3O2/c1-19(2,22-10-4-3-5-11-22)14-21-12-16(17(13-21)18(23)24)15-6-8-20-9-7-15/h6-9,16-17H,3-5,10-14H2,1-2H3,(H,23,24)/t16-,17+/m1/s1
InChIKeyFWXDGGYTPWOPTE-SJORKVTESA-N
XLogP2.45
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(2-methyl-2-piperidin-1-ylpropyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-(2-methyl-2-piperidin-1-ylpropyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid (CID 133119537) is (3R,4S)-1-(2-methyl-2-piperidin-1-ylpropyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(2-methyl-2-piperidin-1-ylpropyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(2-methyl-2-piperidin-1-ylpropyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid is CC(C)(CN1C[C@H](C(=O)O)[C@@H](c2ccncc2)C1)N1CCCCC1.
What is the InChIKey of (3R,4S)-1-(2-methyl-2-piperidin-1-ylpropyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The InChIKey is FWXDGGYTPWOPTE-SJORKVTESA-N. The full InChI is InChI=1S/C19H29N3O2/c1-19(2,22-10-4-3-5-11-22)14-21-12-16(17(13-21)18(23)24)15-6-8-20-9-7-15/h6-9,16-17H,3-5,10-14H2,1-2H3,(H,23,24)/t16-,17+/m1/s1.
What are the key properties of (3R,4S)-1-(2-methyl-2-piperidin-1-ylpropyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
(3R,4S)-1-(2-methyl-2-piperidin-1-ylpropyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid has a molecular weight of 331.46 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(2-methyl-2-piperidin-1-ylpropyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133119537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).