(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

C27H37N3O4 — CID 10576217

IUPAC(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2cccnc2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C27H37N3O4/c1-4-6-15-29(16-7-5-2)24(31)19-30-18-23(21-9-8-14-28-17-21)25(27(32)33)26(30)20-10-12-22(34-3)13-11-20/h8-14,17,23,25-26H,4-7,15-16,18-19H2,1-3H3,(H,32,33)/t23-,25-,26+/m1/s1
InChIKeyYVUPBKZFPLNWMD-ARMFNRFLSA-N
MW467.61 g/mol
LogP4.36
Rot. Bonds12

About (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid (PubChem CID 10576217) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
PubChem CID10576217
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Name(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2cccnc2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C27H37N3O4/c1-4-6-15-29(16-7-5-2)24(31)19-30-18-23(21-9-8-14-28-17-21)25(27(32)33)26(30)20-10-12-22(34-3)13-11-20/h8-14,17,23,25-26H,4-7,15-16,18-19H2,1-3H3,(H,32,33)/t23-,25-,26+/m1/s1
InChIKeyYVUPBKZFPLNWMD-ARMFNRFLSA-N
XLogP4.36
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid (CID 10576217) is (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1C[C@H](c2cccnc2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The InChIKey is YVUPBKZFPLNWMD-ARMFNRFLSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-4-6-15-29(16-7-5-2)24(31)19-30-18-23(21-9-8-14-28-17-21)25(27(32)33)26(30)20-10-12-22(34-3)13-11-20/h8-14,17,23,25-26H,4-7,15-16,18-19H2,1-3H3,(H,32,33)/t23-,25-,26+/m1/s1.
What are the key properties of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid has a molecular weight of 467.61 g/mol, XLogP of 4.36, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10576217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).