2-bromo-1-[4-[4-(2-bromoacetyl)phenyl]phenyl]ethanone;(2S,5R)-5-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetic acid

C38H47Br2FN2O11 — CID 158372047

About 2-bromo-1-[4-[4-(2-bromoacetyl)phenyl]phenyl]ethanone;(2S,5R)-5-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetic acid

2-bromo-1-[4-[4-(2-bromoacetyl)phenyl]phenyl]ethanone;(2S,5R)-5-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetic acid (PubChem CID 158372047) has the molecular formula C38H47Br2FN2O11 and a molecular weight of 886.60 g/mol. Its IUPAC name is 2-bromo-1-[4-[4-(2-bromoacetyl)phenyl]phenyl]ethanone;(2S,5R)-5-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetic acid.

Molecular Properties

• Compound Name: 2-bromo-1-[4-[4-(2-bromoacetyl)phenyl]phenyl]ethanone;(2S,5R)-5-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetic acid
• PubChem CID: 158372047
• Molecular Formula: C38H47Br2FN2O11
• Molecular Weight: 886.60 g/mol
• Exact Mass: 884.15
• IUPAC Name: 2-bromo-1-[4-[4-(2-bromoacetyl)phenyl]phenyl]ethanone;(2S,5R)-5-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetic acid
• SMILES: CC(C)(C)OC(=O)N1[C@@H](CF)CC[C@H]1C(=O)O.COC(=O)N[C@H](C(=O)O)[C@H]1CCOC2(CC2)C1.O=C(CBr)c1ccc(-c2ccc(C(=O)CBr)cc2)cc1
• InChI: InChI=1S/C16H12Br2O2.C11H18FNO4.C11H17NO5/c17-9-15(19)13-5-1-11(2-6-13)12-3-7-14(8-4-12)16(20)10-18;1-11(2,3)17-10(16)13-7(6-12)4-5-8(13)9(14)15;1-16-10(15)12-8(9(13)14)7-2-5-17-11(6-7)3-4-11/h1-8H,9-10H2;7-8H,4-6H2,1-3H3,(H,14,15);7-8H,2-6H2,1H3,(H,12,15)(H,13,14)/t;7-,8+;7-,8-/m.10/s1
• InChIKey: GUSPRRCHTIBKOF-YAKSNJBNSA-N
• XLogP: 7.07
• TPSA: 185.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.60
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-[4-(2-bromoacetyl)phenyl]phenyl]ethanone;(2S,5R)-5-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetic acid?

The IUPAC name of 2-bromo-1-[4-[4-(2-bromoacetyl)phenyl]phenyl]ethanone;(2S,5R)-5-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetic acid (CID 158372047) is 2-bromo-1-[4-[4-(2-bromoacetyl)phenyl]phenyl]ethanone;(2S,5R)-5-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetic acid.

What is the SMILES notation for 2-bromo-1-[4-[4-(2-bromoacetyl)phenyl]phenyl]ethanone;(2S,5R)-5-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetic acid?

The canonical SMILES for 2-bromo-1-[4-[4-(2-bromoacetyl)phenyl]phenyl]ethanone;(2S,5R)-5-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetic acid is CC(C)(C)OC(=O)N1[C@@H](CF)CC[C@H]1C(=O)O.COC(=O)N[C@H](C(=O)O)[C@H]1CCOC2(CC2)C1.O=C(CBr)c1ccc(-c2ccc(C(=O)CBr)cc2)cc1.

What is the InChIKey of 2-bromo-1-[4-[4-(2-bromoacetyl)phenyl]phenyl]ethanone;(2S,5R)-5-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetic acid?

The InChIKey is GUSPRRCHTIBKOF-YAKSNJBNSA-N. The full InChI is InChI=1S/C16H12Br2O2.C11H18FNO4.C11H17NO5/c17-9-15(19)13-5-1-11(2-6-13)12-3-7-14(8-4-12)16(20)10-18;1-11(2,3)17-10(16)13-7(6-12)4-5-8(13)9(14)15;1-16-10(15)12-8(9(13)14)7-2-5-17-11(6-7)3-4-11/h1-8H,9-10H2;7-8H,4-6H2,1-3H3,(H,14,15);7-8H,2-6H2,1H3,(H,12,15)(H,13,14)/t;7-,8+;7-,8-/m.10/s1.

What are the key properties of 2-bromo-1-[4-[4-(2-bromoacetyl)phenyl]phenyl]ethanone;(2S,5R)-5-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetic acid?

2-bromo-1-[4-[4-(2-bromoacetyl)phenyl]phenyl]ethanone;(2S,5R)-5-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetic acid has a molecular weight of 886.60 g/mol, XLogP of 7.07, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[4-[4-(2-bromoacetyl)phenyl]phenyl]ethanone;(2S,5R)-5-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetic acid is sourced from PubChem (CID 158372047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).