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

C28H37FN2O4 — CID 10743478

IUPAC(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2ccc(F)cc2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C28H37FN2O4/c1-4-6-16-30(17-7-5-2)25(32)19-31-18-24(20-8-12-22(29)13-9-20)26(28(33)34)27(31)21-10-14-23(35-3)15-11-21/h8-15,24,26-27H,4-7,16-19H2,1-3H3,(H,33,34)/t24-,26-,27+/m1/s1
InChIKeyRQWLRANAAJAQLD-IEUSDUHPSA-N
MW484.61 g/mol
LogP5.10
Rot. Bonds12

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

(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 10743478) has the molecular formula C28H37FN2O4 and a molecular weight of 484.61 g/mol. Its IUPAC name is (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID10743478
Molecular FormulaC28H37FN2O4
Molecular Weight484.61 g/mol
Exact Mass484.27
IUPAC Name(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2ccc(F)cc2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C28H37FN2O4/c1-4-6-16-30(17-7-5-2)25(32)19-31-18-24(20-8-12-22(29)13-9-20)26(28(33)34)27(31)21-10-14-23(35-3)15-11-21/h8-15,24,26-27H,4-7,16-19H2,1-3H3,(H,33,34)/t24-,26-,27+/m1/s1
InChIKeyRQWLRANAAJAQLD-IEUSDUHPSA-N
XLogP5.10
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.61
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 10743478) is (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc(F)cc2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RQWLRANAAJAQLD-IEUSDUHPSA-N. The full InChI is InChI=1S/C28H37FN2O4/c1-4-6-16-30(17-7-5-2)25(32)19-31-18-24(20-8-12-22(29)13-9-20)26(28(33)34)27(31)21-10-14-23(35-3)15-11-21/h8-15,24,26-27H,4-7,16-19H2,1-3H3,(H,33,34)/t24-,26-,27+/m1/s1.
What are the key properties of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 484.61 g/mol, XLogP of 5.10, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10743478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).