(2S,4R)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid

C17H21BrN2O6 — CID 166771157

IUPAC(2S,4R)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
SMILESCCOC(=O)C(C)(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C17H21BrN2O6/c1-3-26-15(23)17(2,10-4-6-11(18)7-5-10)19-14(22)13-8-12(21)9-20(13)16(24)25/h4-7,12-13,21H,3,8-9H2,1-2H3,(H,19,22)(H,24,25)/t12-,13+,17?/m1/s1
InChIKeyAITUORDOQJRZSE-LABGONDVSA-N
MW429.27 g/mol
LogP1.46
Rot. Bonds5

About (2S,4R)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid

(2S,4R)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid (PubChem CID 166771157) has the molecular formula C17H21BrN2O6 and a molecular weight of 429.27 g/mol. Its IUPAC name is (2S,4R)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
PubChem CID166771157
Molecular FormulaC17H21BrN2O6
Molecular Weight429.27 g/mol
Exact Mass428.06
IUPAC Name(2S,4R)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
SMILESCCOC(=O)C(C)(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C17H21BrN2O6/c1-3-26-15(23)17(2,10-4-6-11(18)7-5-10)19-14(22)13-8-12(21)9-20(13)16(24)25/h4-7,12-13,21H,3,8-9H2,1-2H3,(H,19,22)(H,24,25)/t12-,13+,17?/m1/s1
InChIKeyAITUORDOQJRZSE-LABGONDVSA-N
XLogP1.46
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid (CID 166771157) is (2S,4R)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid is CCOC(=O)C(C)(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of (2S,4R)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The InChIKey is AITUORDOQJRZSE-LABGONDVSA-N. The full InChI is InChI=1S/C17H21BrN2O6/c1-3-26-15(23)17(2,10-4-6-11(18)7-5-10)19-14(22)13-8-12(21)9-20(13)16(24)25/h4-7,12-13,21H,3,8-9H2,1-2H3,(H,19,22)(H,24,25)/t12-,13+,17?/m1/s1.
What are the key properties of (2S,4R)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid?
(2S,4R)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid has a molecular weight of 429.27 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 166771157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).