(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid

C31H41FN2O5 — CID 11027946

IUPAC(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(CC)c(F)c1
InChIInChI=1S/C31H41FN2O5/c1-4-7-13-33(14-8-5-2)28(35)20-34-19-24(22-11-12-26-27(18-22)39-16-15-38-26)29(31(36)37)30(34)23-10-9-21(6-3)25(32)17-23/h9-12,17-18,24,29-30H,4-8,13-16,19-20H2,1-3H3,(H,36,37)/t24-,29-,30+/m1/s1
InChIKeyNRDKXLWFPVYSKL-DQWNXYKBSA-N
MW540.68 g/mol
LogP5.43
Rot. Bonds12

About (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid

(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 11027946) has the molecular formula C31H41FN2O5 and a molecular weight of 540.68 g/mol. Its IUPAC name is (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID11027946
Molecular FormulaC31H41FN2O5
Molecular Weight540.68 g/mol
Exact Mass540.30
IUPAC Name(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(CC)c(F)c1
InChIInChI=1S/C31H41FN2O5/c1-4-7-13-33(14-8-5-2)28(35)20-34-19-24(22-11-12-26-27(18-22)39-16-15-38-26)29(31(36)37)30(34)23-10-9-21(6-3)25(32)17-23/h9-12,17-18,24,29-30H,4-8,13-16,19-20H2,1-3H3,(H,36,37)/t24-,29-,30+/m1/s1
InChIKeyNRDKXLWFPVYSKL-DQWNXYKBSA-N
XLogP5.43
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.68
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 11027946) is (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(CC)c(F)c1.
What is the InChIKey of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NRDKXLWFPVYSKL-DQWNXYKBSA-N. The full InChI is InChI=1S/C31H41FN2O5/c1-4-7-13-33(14-8-5-2)28(35)20-34-19-24(22-11-12-26-27(18-22)39-16-15-38-26)29(31(36)37)30(34)23-10-9-21(6-3)25(32)17-23/h9-12,17-18,24,29-30H,4-8,13-16,19-20H2,1-3H3,(H,36,37)/t24-,29-,30+/m1/s1.
What are the key properties of (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 540.68 g/mol, XLogP of 5.43, 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]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-3-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 11027946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).