(4S)-8-[(2-carboxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

C18H22N2O5 — CID 97198034

About (4S)-8-[(2-carboxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

(4S)-8-[(2-carboxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 97198034) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is (4S)-8-[(2-carboxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-8-[(2-carboxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• PubChem CID: 97198034
• Molecular Formula: C18H22N2O5
• Molecular Weight: 346.38 g/mol
• Exact Mass: 346.15
• IUPAC Name: (4S)-8-[(2-carboxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• SMILES: CN1C(=O)C[C@H](C(=O)O)C12CCN(Cc1ccccc1C(=O)O)CC2
• InChI: InChI=1S/C18H22N2O5/c1-19-15(21)10-14(17(24)25)18(19)6-8-20(9-7-18)11-12-4-2-3-5-13(12)16(22)23/h2-5,14H,6-11H2,1H3,(H,22,23)(H,24,25)/t14-/m1/s1
• InChIKey: KKVIBLRYDMVBKJ-CQSZACIVSA-N
• XLogP: 1.28
• TPSA: 98.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.38
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4S)-8-[(2-carboxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 97198034) is (4S)-8-[(2-carboxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

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

The canonical SMILES for (4S)-8-[(2-carboxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is CN1C(=O)C[C@H](C(=O)O)C12CCN(Cc1ccccc1C(=O)O)CC2.

What is the InChIKey of (4S)-8-[(2-carboxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?

The InChIKey is KKVIBLRYDMVBKJ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-19-15(21)10-14(17(24)25)18(19)6-8-20(9-7-18)11-12-4-2-3-5-13(12)16(22)23/h2-5,14H,6-11H2,1H3,(H,22,23)(H,24,25)/t14-/m1/s1.

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

(4S)-8-[(2-carboxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-8-[(2-carboxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 97198034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).