(2S,3S)-1-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid

C19H29N3O5 — CID 122114907

IUPAC(2S,3S)-1-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid
SMILESCCC1CCC2(CC1)NC(=O)N(CC(=O)N1CCC[C@H](C(=O)O)[C@@H]1C)C2=O
InChIInChI=1S/C19H29N3O5/c1-3-13-6-8-19(9-7-13)17(26)22(18(27)20-19)11-15(23)21-10-4-5-14(12(21)2)16(24)25/h12-14H,3-11H2,1-2H3,(H,20,27)(H,24,25)/t12-,13?,14-,19?/m0/s1
InChIKeyHJUXYLUYAUXEDA-PNBPBRNGSA-N
MW379.46 g/mol
LogP1.59
Rot. Bonds4

About (2S,3S)-1-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid

(2S,3S)-1-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122114907) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2S,3S)-1-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122114907
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Name(2S,3S)-1-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid
SMILESCCC1CCC2(CC1)NC(=O)N(CC(=O)N1CCC[C@H](C(=O)O)[C@@H]1C)C2=O
InChIInChI=1S/C19H29N3O5/c1-3-13-6-8-19(9-7-13)17(26)22(18(27)20-19)11-15(23)21-10-4-5-14(12(21)2)16(24)25/h12-14H,3-11H2,1-2H3,(H,20,27)(H,24,25)/t12-,13?,14-,19?/m0/s1
InChIKeyHJUXYLUYAUXEDA-PNBPBRNGSA-N
XLogP1.59
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.59
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

8-ethyl-3-[2-oxo-2-[3-(2-oxocyclohexyl)morpholin-4-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 154751077
3-(3,3-dimethyl-2-oxobutyl)-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7180920
1-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]piperidine-4-carboxamide
CID 9474385
N,N-diethyl-2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 7180872
8-ethyl-3-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 119544004
3-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 120659912
8-tert-butyl-3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 51138966
2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7180891
N-[[1-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]piperidin-3-yl]methyl]methanesulfonamide
CID 55751534
3-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride
CID 120659911
N-(2-amino-2-methylpropyl)-2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 119627267
3-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 120807773

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid (CID 122114907) is (2S,3S)-1-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid is CCC1CCC2(CC1)NC(=O)N(CC(=O)N1CCC[C@H](C(=O)O)[C@@H]1C)C2=O.
What is the InChIKey of (2S,3S)-1-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is HJUXYLUYAUXEDA-PNBPBRNGSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-3-13-6-8-19(9-7-13)17(26)22(18(27)20-19)11-15(23)21-10-4-5-14(12(21)2)16(24)25/h12-14H,3-11H2,1-2H3,(H,20,27)(H,24,25)/t12-,13?,14-,19?/m0/s1.
What are the key properties of (2S,3S)-1-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 379.46 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122114907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).