1,3-benzodioxol-5-ylmethyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

C19H22N2O6 — CID 7469835

IUPAC1,3-benzodioxol-5-ylmethyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESC[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCc1ccc3c(c1)OCO3)C2=O
InChIInChI=1S/C19H22N2O6/c1-12-4-2-3-7-19(12)17(23)21(18(24)20-19)9-16(22)25-10-13-5-6-14-15(8-13)27-11-26-14/h5-6,8,12H,2-4,7,9-11H2,1H3,(H,20,24)/t12-,19+/m0/s1
InChIKeyXHLUUNNKTJDBDY-HXPMCKFVSA-N
MW374.39 g/mol
LogP1.96
Rot. Bonds4

About 1,3-benzodioxol-5-ylmethyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

1,3-benzodioxol-5-ylmethyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (PubChem CID 7469835) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
PubChem CID7469835
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name1,3-benzodioxol-5-ylmethyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESC[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCc1ccc3c(c1)OCO3)C2=O
InChIInChI=1S/C19H22N2O6/c1-12-4-2-3-7-19(12)17(23)21(18(24)20-19)9-16(22)25-10-13-5-6-14-15(8-13)27-11-26-14/h5-6,8,12H,2-4,7,9-11H2,1H3,(H,20,24)/t12-,19+/m0/s1
InChIKeyXHLUUNNKTJDBDY-HXPMCKFVSA-N
XLogP1.96
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955499
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 4882264
(4-bromophenyl)methyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955751
(3-methylphenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7480653
(3-chlorophenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469890
(2,5-dimethylphenyl)methyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469843
(3-cyanophenyl)methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955418
(7-hydroxy-2-oxochromen-4-yl)methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955605
2-oxopropyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955763
(5S,6S)-3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 41068125
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 40841009
(2-phenoxyphenyl)methyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955195

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (CID 7469835) is 1,3-benzodioxol-5-ylmethyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCc1ccc3c(c1)OCO3)C2=O.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The InChIKey is XHLUUNNKTJDBDY-HXPMCKFVSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-12-4-2-3-7-19(12)17(23)21(18(24)20-19)9-16(22)25-10-13-5-6-14-15(8-13)27-11-26-14/h5-6,8,12H,2-4,7,9-11H2,1H3,(H,20,24)/t12-,19+/m0/s1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
1,3-benzodioxol-5-ylmethyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 374.39 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 7469835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).