methyl 2-[4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]acetate

C14H12N2O4 — CID 70889927

IUPACmethyl 2-[4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(C#C[C@@H]2NC(=O)NC2=O)cc1
InChIInChI=1S/C14H12N2O4/c1-20-12(17)8-10-4-2-9(3-5-10)6-7-11-13(18)16-14(19)15-11/h2-5,11H,8H2,1H3,(H2,15,16,18,19)/t11-/m0/s1
InChIKeyPTIRKCZQPWTWDA-NSHDSACASA-N
MW272.26 g/mol
LogP-0.04
Rot. Bonds2

About methyl 2-[4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]acetate

methyl 2-[4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]acetate (PubChem CID 70889927) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is methyl 2-[4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]acetate
PubChem CID70889927
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Namemethyl 2-[4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(C#C[C@@H]2NC(=O)NC2=O)cc1
InChIInChI=1S/C14H12N2O4/c1-20-12(17)8-10-4-2-9(3-5-10)6-7-11-13(18)16-14(19)15-11/h2-5,11H,8H2,1H3,(H2,15,16,18,19)/t11-/m0/s1
InChIKeyPTIRKCZQPWTWDA-NSHDSACASA-N
XLogP-0.04
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]acetate (CID 70889927) is methyl 2-[4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]acetate is COC(=O)Cc1ccc(C#C[C@@H]2NC(=O)NC2=O)cc1.
What is the InChIKey of methyl 2-[4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]acetate?
The InChIKey is PTIRKCZQPWTWDA-NSHDSACASA-N. The full InChI is InChI=1S/C14H12N2O4/c1-20-12(17)8-10-4-2-9(3-5-10)6-7-11-13(18)16-14(19)15-11/h2-5,11H,8H2,1H3,(H2,15,16,18,19)/t11-/m0/s1.
What are the key properties of methyl 2-[4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]acetate?
methyl 2-[4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]acetate has a molecular weight of 272.26 g/mol, XLogP of -0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]acetate is sourced from PubChem (CID 70889927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).