3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid

C14H14N2O6 — CID 51841514

IUPAC3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid
SMILESO=C(O)CC[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C14H14N2O6/c17-12(18)4-2-9-13(19)16(14(20)15-9)6-8-1-3-10-11(5-8)22-7-21-10/h1,3,5,9H,2,4,6-7H2,(H,15,20)(H,17,18)/t9-/m1/s1
InChIKeyRKVIQLDRKRRNBM-SECBINFHSA-N
MW306.27 g/mol
LogP0.70
Rot. Bonds5

About 3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid

3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid (PubChem CID 51841514) has the molecular formula C14H14N2O6 and a molecular weight of 306.27 g/mol. Its IUPAC name is 3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid
PubChem CID51841514
Molecular FormulaC14H14N2O6
Molecular Weight306.27 g/mol
Exact Mass306.09
IUPAC Name3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid
SMILESO=C(O)CC[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C14H14N2O6/c17-12(18)4-2-9-13(19)16(14(20)15-9)6-8-1-3-10-11(5-8)22-7-21-10/h1,3,5,9H,2,4,6-7H2,(H,15,20)(H,17,18)/t9-/m1/s1
InChIKeyRKVIQLDRKRRNBM-SECBINFHSA-N
XLogP0.70
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-phenylpropanamide
CID 51842365
3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-prop-2-enylpropanamide
CID 73257741
3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-hydroxy-1-phenylethyl)propanamide
CID 135639555
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-hydroxyphenyl)propanamide
CID 51837544
3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyrrol-1-ylethyl)propanamide
CID 126418009
3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide
CID 124864584
3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyridin-4-ylethyl)propanamide
CID 75488799
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 51836404
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(furan-2-ylmethyl)propanamide
CID 51829953
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 51833849
3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide
CID 73257738
(5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]imidazolidine-2,4-dione
CID 51842263

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid?
The IUPAC name of 3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid (CID 51841514) is 3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid?
The canonical SMILES for 3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid is O=C(O)CC[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid?
The InChIKey is RKVIQLDRKRRNBM-SECBINFHSA-N. The full InChI is InChI=1S/C14H14N2O6/c17-12(18)4-2-9-13(19)16(14(20)15-9)6-8-1-3-10-11(5-8)22-7-21-10/h1,3,5,9H,2,4,6-7H2,(H,15,20)(H,17,18)/t9-/m1/s1.
What are the key properties of 3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid?
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid has a molecular weight of 306.27 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid is sourced from PubChem (CID 51841514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).