(4R)-8-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

C17H20ClFN2O3 — CID 97202354

About (4R)-8-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

(4R)-8-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 97202354) has the molecular formula C17H20ClFN2O3 and a molecular weight of 354.81 g/mol. Its IUPAC name is (4R)-8-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

• Compound Name: (4R)-8-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• PubChem CID: 97202354
• Molecular Formula: C17H20ClFN2O3
• Molecular Weight: 354.81 g/mol
• Exact Mass: 354.11
• IUPAC Name: (4R)-8-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• SMILES: CN1C(=O)C[C@@H](C(=O)O)C12CCN(Cc1ccc(Cl)c(F)c1)CC2
• InChI: InChI=1S/C17H20ClFN2O3/c1-20-15(22)9-12(16(23)24)17(20)4-6-21(7-5-17)10-11-2-3-13(18)14(19)8-11/h2-3,8,12H,4-7,9-10H2,1H3,(H,23,24)/t12-/m0/s1
• InChIKey: HTUHILPCJNXBBQ-LBPRGKRZSA-N
• XLogP: 2.38
• TPSA: 60.85 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	354.81
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4R)-8-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?

The IUPAC name of (4R)-8-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 97202354) is (4R)-8-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

What is the SMILES notation for (4R)-8-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?

The canonical SMILES for (4R)-8-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is CN1C(=O)C[C@@H](C(=O)O)C12CCN(Cc1ccc(Cl)c(F)c1)CC2.

What is the InChIKey of (4R)-8-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?

The InChIKey is HTUHILPCJNXBBQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20ClFN2O3/c1-20-15(22)9-12(16(23)24)17(20)4-6-21(7-5-17)10-11-2-3-13(18)14(19)8-11/h2-3,8,12H,4-7,9-10H2,1H3,(H,23,24)/t12-/m0/s1.

What are the key properties of (4R)-8-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?

(4R)-8-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 354.81 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-8-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 97202354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).