tert-butyl (2S,4R)-2-[[(2S)-2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;ethyl (2S)-2-amino-2-(4-bromophenyl)propanoate;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propan-2-yl carbonochloridate

C46H67Br2ClN4O15 — CID 160733654

About tert-butyl (2S,4R)-2-[[(2S)-2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;ethyl (2S)-2-amino-2-(4-bromophenyl)propanoate;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propan-2-yl carbonochloridate

tert-butyl (2S,4R)-2-[[(2S)-2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;ethyl (2S)-2-amino-2-(4-bromophenyl)propanoate;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propan-2-yl carbonochloridate (PubChem CID 160733654) has the molecular formula C46H67Br2ClN4O15 and a molecular weight of 1111.32 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(2S)-2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;ethyl (2S)-2-amino-2-(4-bromophenyl)propanoate;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propan-2-yl carbonochloridate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[[(2S)-2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;ethyl (2S)-2-amino-2-(4-bromophenyl)propanoate;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propan-2-yl carbonochloridate
• PubChem CID: 160733654
• Molecular Formula: C46H67Br2ClN4O15
• Molecular Weight: 1111.32 g/mol
• Exact Mass: 1108.27
• IUPAC Name: tert-butyl (2S,4R)-2-[[(2S)-2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;ethyl (2S)-2-amino-2-(4-bromophenyl)propanoate;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propan-2-yl carbonochloridate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)O.CC(C)OC(=O)Cl.CCOC(=O)[C@@](C)(N)c1ccc(Br)cc1.CCOC(=O)[C@@](C)(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C)c1ccc(Br)cc1
• InChI: InChI=1S/C21H29BrN2O6.C11H14BrNO2.C10H17NO5.C4H7ClO2/c1-6-29-18(27)21(5,13-7-9-14(22)10-8-13)23-17(26)16-11-15(25)12-24(16)19(28)30-20(2,3)4;1-3-15-10(14)11(2,13)8-4-6-9(12)7-5-8;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14;1-3(2)7-4(5)6/h7-10,15-16,25H,6,11-12H2,1-5H3,(H,23,26);4-7H,3,13H2,1-2H3;6-7,12H,4-5H2,1-3H3,(H,13,14);3H,1-2H3/t15-,16+,21+;11-;6-,7+;/m101./s1
• InChIKey: RURAIRHSVLFMPD-INOKYQLFSA-N
• XLogP: 7.11
• TPSA: 270.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.32
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[(2S)-2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;ethyl (2S)-2-amino-2-(4-bromophenyl)propanoate;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propan-2-yl carbonochloridate?

The IUPAC name of tert-butyl (2S,4R)-2-[[(2S)-2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;ethyl (2S)-2-amino-2-(4-bromophenyl)propanoate;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propan-2-yl carbonochloridate (CID 160733654) is tert-butyl (2S,4R)-2-[[(2S)-2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;ethyl (2S)-2-amino-2-(4-bromophenyl)propanoate;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propan-2-yl carbonochloridate.

What is the SMILES notation for tert-butyl (2S,4R)-2-[[(2S)-2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;ethyl (2S)-2-amino-2-(4-bromophenyl)propanoate;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propan-2-yl carbonochloridate?

The canonical SMILES for tert-butyl (2S,4R)-2-[[(2S)-2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;ethyl (2S)-2-amino-2-(4-bromophenyl)propanoate;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propan-2-yl carbonochloridate is CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)O.CC(C)OC(=O)Cl.CCOC(=O)[C@@](C)(N)c1ccc(Br)cc1.CCOC(=O)[C@@](C)(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C)c1ccc(Br)cc1.

What is the InChIKey of tert-butyl (2S,4R)-2-[[(2S)-2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;ethyl (2S)-2-amino-2-(4-bromophenyl)propanoate;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propan-2-yl carbonochloridate?

The InChIKey is RURAIRHSVLFMPD-INOKYQLFSA-N. The full InChI is InChI=1S/C21H29BrN2O6.C11H14BrNO2.C10H17NO5.C4H7ClO2/c1-6-29-18(27)21(5,13-7-9-14(22)10-8-13)23-17(26)16-11-15(25)12-24(16)19(28)30-20(2,3)4;1-3-15-10(14)11(2,13)8-4-6-9(12)7-5-8;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14;1-3(2)7-4(5)6/h7-10,15-16,25H,6,11-12H2,1-5H3,(H,23,26);4-7H,3,13H2,1-2H3;6-7,12H,4-5H2,1-3H3,(H,13,14);3H,1-2H3/t15-,16+,21+;11-;6-,7+;/m101./s1.

What are the key properties of tert-butyl (2S,4R)-2-[[(2S)-2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;ethyl (2S)-2-amino-2-(4-bromophenyl)propanoate;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propan-2-yl carbonochloridate?

tert-butyl (2S,4R)-2-[[(2S)-2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;ethyl (2S)-2-amino-2-(4-bromophenyl)propanoate;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propan-2-yl carbonochloridate has a molecular weight of 1111.32 g/mol, XLogP of 7.11, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-2-[[(2S)-2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;ethyl (2S)-2-amino-2-(4-bromophenyl)propanoate;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propan-2-yl carbonochloridate is sourced from PubChem (CID 160733654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).