(5S)-5-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid

C18H24BrNO4 — CID 53487662

About (5S)-5-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid

(5S)-5-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid (PubChem CID 53487662) has the molecular formula C18H24BrNO4 and a molecular weight of 398.30 g/mol. Its IUPAC name is (5S)-5-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (5S)-5-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
• PubChem CID: 53487662
• Molecular Formula: C18H24BrNO4
• Molecular Weight: 398.30 g/mol
• Exact Mass: 397.09
• IUPAC Name: (5S)-5-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1C[C@H](Cc2ccc(Br)cc2)CCC1C(=O)O
• InChI: InChI=1S/C18H24BrNO4/c1-18(2,3)24-17(23)20-11-13(6-9-15(20)16(21)22)10-12-4-7-14(19)8-5-12/h4-5,7-8,13,15H,6,9-11H2,1-3H3,(H,21,22)/t13-,15?/m0/s1
• InChIKey: LTTOUWMSIYMCDA-CFMCSPIPSA-N
• XLogP: 4.09
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.30
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?

The IUPAC name of (5S)-5-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid (CID 53487662) is (5S)-5-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (5S)-5-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?

The canonical SMILES for (5S)-5-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](Cc2ccc(Br)cc2)CCC1C(=O)O.

What is the InChIKey of (5S)-5-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?

The InChIKey is LTTOUWMSIYMCDA-CFMCSPIPSA-N. The full InChI is InChI=1S/C18H24BrNO4/c1-18(2,3)24-17(23)20-11-13(6-9-15(20)16(21)22)10-12-4-7-14(19)8-5-12/h4-5,7-8,13,15H,6,9-11H2,1-3H3,(H,21,22)/t13-,15?/m0/s1.

What are the key properties of (5S)-5-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?

(5S)-5-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid has a molecular weight of 398.30 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 53487662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).