butyl 2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate

C18H22N2O6 — CID 8659819

IUPACbutyl 2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCCCCOC(=O)CN1C(=O)N[C@@](C)(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C18H22N2O6/c1-3-4-7-24-15(21)10-20-16(22)18(2,19-17(20)23)9-12-5-6-13-14(8-12)26-11-25-13/h5-6,8H,3-4,7,9-11H2,1-2H3,(H,19,23)/t18-/m0/s1
InChIKeyCKLWWBRJCLQUPV-SFHVURJKSA-N
MW362.38 g/mol
LogP1.61
Rot. Bonds7

About butyl 2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate

butyl 2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (PubChem CID 8659819) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is butyl 2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
PubChem CID8659819
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Namebutyl 2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCCCCOC(=O)CN1C(=O)N[C@@](C)(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C18H22N2O6/c1-3-4-7-24-15(21)10-20-16(22)18(2,19-17(20)23)9-12-5-6-13-14(8-12)26-11-25-13/h5-6,8H,3-4,7,9-11H2,1-2H3,(H,19,23)/t18-/m0/s1
InChIKeyCKLWWBRJCLQUPV-SFHVURJKSA-N
XLogP1.61
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate with MolForge

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Related Compounds

3-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanamide
CID 31577649
2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-phenylacetamide
CID 8659323
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 40834546
butyl 2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7483962
butyl 2-[(4R)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7483959
2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 36658926
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]imidazolidine-2,4-dione
CID 8659528
2-[4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 46615794
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 8659310
2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 41081003
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-fluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 8659478
2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-chlorophenyl)acetamide
CID 8659391

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The IUPAC name of butyl 2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (CID 8659819) is butyl 2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.
What is the SMILES notation for butyl 2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The canonical SMILES for butyl 2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is CCCCOC(=O)CN1C(=O)N[C@@](C)(Cc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of butyl 2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The InChIKey is CKLWWBRJCLQUPV-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-3-4-7-24-15(21)10-20-16(22)18(2,19-17(20)23)9-12-5-6-13-14(8-12)26-11-25-13/h5-6,8H,3-4,7,9-11H2,1-2H3,(H,19,23)/t18-/m0/s1.
What are the key properties of butyl 2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
butyl 2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate has a molecular weight of 362.38 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 8659819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).