2-(8-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetic acid

C16H19N3O4 — CID 42065010

IUPAC2-(8-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetic acid
SMILESO=C(O)CN1C(=O)NC2(CCN(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C16H19N3O4/c20-13(21)11-19-14(22)16(17-15(19)23)6-8-18(9-7-16)10-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,17,23)(H,20,21)
InChIKeySQVWAFNWFNAQLX-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.66
Rot. Bonds4

About 2-(8-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetic acid

2-(8-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetic acid (PubChem CID 42065010) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-(8-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(8-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetic acid
PubChem CID42065010
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Name2-(8-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetic acid
SMILESO=C(O)CN1C(=O)NC2(CCN(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C16H19N3O4/c20-13(21)11-19-14(22)16(17-15(19)23)6-8-18(9-7-16)10-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,17,23)(H,20,21)
InChIKeySQVWAFNWFNAQLX-UHFFFAOYSA-N
XLogP0.66
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(8-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(4-fluorophenyl)acetamide
CID 16896726
3-[(1-acetylpiperidin-4-yl)methyl]-8-benzyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110085211
2-(9-benzyl-2,4-dioxo-3,9-diazaspiro[5.5]undecan-3-yl)acetic acid
CID 23435738
3-[(4-fluorophenyl)methyl]-8-phenacyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 42109408
2-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
CID 82148052
2-(8-hexyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetic acid
CID 94752309
(5S)-7-benzyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 28881549
(3S)-3'-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 26624665
3-(1-benzyl-4-hydroxypiperidin-4-yl)propanoic acid
CID 66322768
2-[8-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
CID 167911583
8-[(4-fluorophenyl)methyl]-3-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 27622487
2-(9-benzyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl)acetic acid
CID 23435681

Frequently Asked Questions

What is the IUPAC name of 2-(8-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetic acid?
The IUPAC name of 2-(8-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetic acid (CID 42065010) is 2-(8-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetic acid.
What is the SMILES notation for 2-(8-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetic acid?
The canonical SMILES for 2-(8-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetic acid is O=C(O)CN1C(=O)NC2(CCN(Cc3ccccc3)CC2)C1=O.
What is the InChIKey of 2-(8-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetic acid?
The InChIKey is SQVWAFNWFNAQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c20-13(21)11-19-14(22)16(17-15(19)23)6-8-18(9-7-16)10-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,17,23)(H,20,21).
What are the key properties of 2-(8-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetic acid?
2-(8-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetic acid has a molecular weight of 317.34 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetic acid is sourced from PubChem (CID 42065010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).