3-(1-amino-3-methoxy-3-oxopropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylic acid

C12H18N4O6 — CID 70239716

IUPAC3-(1-amino-3-methoxy-3-oxopropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylic acid
SMILESCOC(=O)CC(N)N1C(=O)N(C(=O)O)C2(CCNCC2)C1=O
InChIInChI=1S/C12H18N4O6/c1-22-8(17)6-7(13)15-9(18)12(2-4-14-5-3-12)16(10(15)19)11(20)21/h7,14H,2-6,13H2,1H3,(H,20,21)
InChIKeyXAPJAAYIDQRBFO-UHFFFAOYSA-N
MW314.30 g/mol
LogP-1.10
Rot. Bonds3

About 3-(1-amino-3-methoxy-3-oxopropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylic acid

3-(1-amino-3-methoxy-3-oxopropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylic acid (PubChem CID 70239716) has the molecular formula C12H18N4O6 and a molecular weight of 314.30 g/mol. Its IUPAC name is 3-(1-amino-3-methoxy-3-oxopropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylic acid.

Molecular Properties

Compound Name3-(1-amino-3-methoxy-3-oxopropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylic acid
PubChem CID70239716
Molecular FormulaC12H18N4O6
Molecular Weight314.30 g/mol
Exact Mass314.12
IUPAC Name3-(1-amino-3-methoxy-3-oxopropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylic acid
SMILESCOC(=O)CC(N)N1C(=O)N(C(=O)O)C2(CCNCC2)C1=O
InChIInChI=1S/C12H18N4O6/c1-22-8(17)6-7(13)15-9(18)12(2-4-14-5-3-12)16(10(15)19)11(20)21/h7,14H,2-6,13H2,1H3,(H,20,21)
InChIKeyXAPJAAYIDQRBFO-UHFFFAOYSA-N
XLogP-1.10
TPSA142.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-3-methoxy-3-oxopropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylic acid?
The IUPAC name of 3-(1-amino-3-methoxy-3-oxopropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylic acid (CID 70239716) is 3-(1-amino-3-methoxy-3-oxopropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylic acid.
What is the SMILES notation for 3-(1-amino-3-methoxy-3-oxopropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylic acid?
The canonical SMILES for 3-(1-amino-3-methoxy-3-oxopropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylic acid is COC(=O)CC(N)N1C(=O)N(C(=O)O)C2(CCNCC2)C1=O.
What is the InChIKey of 3-(1-amino-3-methoxy-3-oxopropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylic acid?
The InChIKey is XAPJAAYIDQRBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O6/c1-22-8(17)6-7(13)15-9(18)12(2-4-14-5-3-12)16(10(15)19)11(20)21/h7,14H,2-6,13H2,1H3,(H,20,21).
What are the key properties of 3-(1-amino-3-methoxy-3-oxopropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylic acid?
3-(1-amino-3-methoxy-3-oxopropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylic acid has a molecular weight of 314.30 g/mol, XLogP of -1.10, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-3-methoxy-3-oxopropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylic acid is sourced from PubChem (CID 70239716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).