2-[(2S)-4-benzyl-3,5-dioxo-1,4-diazaspiro[5.5]undecan-2-yl]acetic acid

C18H22N2O4 — CID 11324976

IUPAC2-[(2S)-4-benzyl-3,5-dioxo-1,4-diazaspiro[5.5]undecan-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1NC2(CCCCC2)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H22N2O4/c21-15(22)11-14-16(23)20(12-13-7-3-1-4-8-13)17(24)18(19-14)9-5-2-6-10-18/h1,3-4,7-8,14,19H,2,5-6,9-12H2,(H,21,22)/t14-/m0/s1
InChIKeyRRKVATWAMRKDGW-AWEZNQCLSA-N
MW330.38 g/mol
LogP1.69
Rot. Bonds4

About 2-[(2S)-4-benzyl-3,5-dioxo-1,4-diazaspiro[5.5]undecan-2-yl]acetic acid

2-[(2S)-4-benzyl-3,5-dioxo-1,4-diazaspiro[5.5]undecan-2-yl]acetic acid (PubChem CID 11324976) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-[(2S)-4-benzyl-3,5-dioxo-1,4-diazaspiro[5.5]undecan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-4-benzyl-3,5-dioxo-1,4-diazaspiro[5.5]undecan-2-yl]acetic acid
PubChem CID11324976
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name2-[(2S)-4-benzyl-3,5-dioxo-1,4-diazaspiro[5.5]undecan-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1NC2(CCCCC2)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H22N2O4/c21-15(22)11-14-16(23)20(12-13-7-3-1-4-8-13)17(24)18(19-14)9-5-2-6-10-18/h1,3-4,7-8,14,19H,2,5-6,9-12H2,(H,21,22)/t14-/m0/s1
InChIKeyRRKVATWAMRKDGW-AWEZNQCLSA-N
XLogP1.69
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-benzyl-3,5-dioxo-1,4-diazaspiro[5.5]undecan-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-4-benzyl-3,5-dioxo-1,4-diazaspiro[5.5]undecan-2-yl]acetic acid (CID 11324976) is 2-[(2S)-4-benzyl-3,5-dioxo-1,4-diazaspiro[5.5]undecan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-4-benzyl-3,5-dioxo-1,4-diazaspiro[5.5]undecan-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-4-benzyl-3,5-dioxo-1,4-diazaspiro[5.5]undecan-2-yl]acetic acid is O=C(O)C[C@@H]1NC2(CCCCC2)C(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 2-[(2S)-4-benzyl-3,5-dioxo-1,4-diazaspiro[5.5]undecan-2-yl]acetic acid?
The InChIKey is RRKVATWAMRKDGW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N2O4/c21-15(22)11-14-16(23)20(12-13-7-3-1-4-8-13)17(24)18(19-14)9-5-2-6-10-18/h1,3-4,7-8,14,19H,2,5-6,9-12H2,(H,21,22)/t14-/m0/s1.
What are the key properties of 2-[(2S)-4-benzyl-3,5-dioxo-1,4-diazaspiro[5.5]undecan-2-yl]acetic acid?
2-[(2S)-4-benzyl-3,5-dioxo-1,4-diazaspiro[5.5]undecan-2-yl]acetic acid has a molecular weight of 330.38 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-benzyl-3,5-dioxo-1,4-diazaspiro[5.5]undecan-2-yl]acetic acid is sourced from PubChem (CID 11324976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).