tert-butyl 2-[(4S)-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]acetate

C14H17N3O4 — CID 125482513

IUPACtert-butyl 2-[(4S)-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)N[C@@H](c2cccnc2)C1=O
InChIInChI=1S/C14H17N3O4/c1-14(2,3)21-10(18)8-17-12(19)11(16-13(17)20)9-5-4-6-15-7-9/h4-7,11H,8H2,1-3H3,(H,16,20)/t11-/m0/s1
InChIKeyYQJANXGRFQVOAE-NSHDSACASA-N
MW291.31 g/mol
LogP1.02
Rot. Bonds3

About tert-butyl 2-[(4S)-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]acetate

tert-butyl 2-[(4S)-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]acetate (PubChem CID 125482513) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is tert-butyl 2-[(4S)-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4S)-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]acetate
PubChem CID125482513
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Nametert-butyl 2-[(4S)-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)N[C@@H](c2cccnc2)C1=O
InChIInChI=1S/C14H17N3O4/c1-14(2,3)21-10(18)8-17-12(19)11(16-13(17)20)9-5-4-6-15-7-9/h4-7,11H,8H2,1-3H3,(H,16,20)/t11-/m0/s1
InChIKeyYQJANXGRFQVOAE-NSHDSACASA-N
XLogP1.02
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4S)-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(4S)-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]acetate (CID 125482513) is tert-butyl 2-[(4S)-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4S)-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4S)-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]acetate is CC(C)(C)OC(=O)CN1C(=O)N[C@@H](c2cccnc2)C1=O.
What is the InChIKey of tert-butyl 2-[(4S)-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]acetate?
The InChIKey is YQJANXGRFQVOAE-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N3O4/c1-14(2,3)21-10(18)8-17-12(19)11(16-13(17)20)9-5-4-6-15-7-9/h4-7,11H,8H2,1-3H3,(H,16,20)/t11-/m0/s1.
What are the key properties of tert-butyl 2-[(4S)-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]acetate?
tert-butyl 2-[(4S)-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]acetate has a molecular weight of 291.31 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4S)-2,5-dioxo-4-pyridin-3-ylimidazolidin-1-yl]acetate is sourced from PubChem (CID 125482513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).