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

C28H37FN2O4 — CID 70112444

IUPAC(2S,3S)-2-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)C[C@]1(c2ccc(OC)cc2)NCC(c2ccc(F)cc2)[C@@H]1C(=O)O
InChIInChI=1S/C28H37FN2O4/c1-4-6-16-31(17-7-5-2)25(32)18-28(21-10-14-23(35-3)15-11-21)26(27(33)34)24(19-30-28)20-8-12-22(29)13-9-20/h8-15,24,26,30H,4-7,16-19H2,1-3H3,(H,33,34)/t24?,26-,28-/m1/s1
InChIKeyAKFPXVDFBYGECM-NDRSDNDVSA-N
MW484.61 g/mol
LogP4.94
Rot. Bonds12

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

(2S,3S)-2-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70112444) has the molecular formula C28H37FN2O4 and a molecular weight of 484.61 g/mol. Its IUPAC name is (2S,3S)-2-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID70112444
Molecular FormulaC28H37FN2O4
Molecular Weight484.61 g/mol
Exact Mass484.27
IUPAC Name(2S,3S)-2-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)C[C@]1(c2ccc(OC)cc2)NCC(c2ccc(F)cc2)[C@@H]1C(=O)O
InChIInChI=1S/C28H37FN2O4/c1-4-6-16-31(17-7-5-2)25(32)18-28(21-10-14-23(35-3)15-11-21)26(27(33)34)24(19-30-28)20-8-12-22(29)13-9-20/h8-15,24,26,30H,4-7,16-19H2,1-3H3,(H,33,34)/t24?,26-,28-/m1/s1
InChIKeyAKFPXVDFBYGECM-NDRSDNDVSA-N
XLogP4.94
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 70112444) is (2S,3S)-2-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)C[C@]1(c2ccc(OC)cc2)NCC(c2ccc(F)cc2)[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S)-2-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is AKFPXVDFBYGECM-NDRSDNDVSA-N. The full InChI is InChI=1S/C28H37FN2O4/c1-4-6-16-31(17-7-5-2)25(32)18-28(21-10-14-23(35-3)15-11-21)26(27(33)34)24(19-30-28)20-8-12-22(29)13-9-20/h8-15,24,26,30H,4-7,16-19H2,1-3H3,(H,33,34)/t24?,26-,28-/m1/s1.
What are the key properties of (2S,3S)-2-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(2S,3S)-2-[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 4.94, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70112444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).