ethyl 1-[2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]acetyl]piperidine-4-carboxylate

C21H25N3O7 — CID 29140144

IUPACethyl 1-[2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C[C@@H]2NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)CC1
InChIInChI=1S/C21H25N3O7/c1-2-29-20(27)14-5-7-23(8-6-14)18(25)10-15-19(26)24(21(28)22-15)11-13-3-4-16-17(9-13)31-12-30-16/h3-4,9,14-15H,2,5-8,10-12H2,1H3,(H,22,28)/t15-/m0/s1
InChIKeyMSDCWUVBNATHAS-HNNXBMFYSA-N
MW431.45 g/mol
LogP1.03
Rot. Bonds6

About ethyl 1-[2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]acetyl]piperidine-4-carboxylate (PubChem CID 29140144) has the molecular formula C21H25N3O7 and a molecular weight of 431.45 g/mol. Its IUPAC name is ethyl 1-[2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]acetyl]piperidine-4-carboxylate
PubChem CID29140144
Molecular FormulaC21H25N3O7
Molecular Weight431.45 g/mol
Exact Mass431.17
IUPAC Nameethyl 1-[2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C[C@@H]2NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)CC1
InChIInChI=1S/C21H25N3O7/c1-2-29-20(27)14-5-7-23(8-6-14)18(25)10-15-19(26)24(21(28)22-15)11-13-3-4-16-17(9-13)31-12-30-16/h3-4,9,14-15H,2,5-8,10-12H2,1H3,(H,22,28)/t15-/m0/s1
InChIKeyMSDCWUVBNATHAS-HNNXBMFYSA-N
XLogP1.03
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 75492465
(5R)-5-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(1,3-benzodioxol-5-ylmethyl)imidazolidine-2,4-dione
CID 51829666
ethyl 1-[[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate
CID 75555753
2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[3-(dimethylamino)propyl]acetamide
CID 39349369
ethyl 1-(1,3-benzodioxole-5-carbonyl)piperidine-4-carboxylate
CID 660812
ethyl 4-[2-(1-benzyl-2,5-dioxoimidazolidin-4-yl)acetyl]piperazine-1-carboxylate
CID 91821962
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidine-2,4-dione
CID 98226439
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid
CID 51841514
2-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide
CID 124862048
ethyl 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154741
2-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 51819435
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]imidazolidine-2,4-dione
CID 171157828

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]acetyl]piperidine-4-carboxylate (CID 29140144) is ethyl 1-[2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C[C@@H]2NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)CC1.
What is the InChIKey of ethyl 1-[2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]acetyl]piperidine-4-carboxylate?
The InChIKey is MSDCWUVBNATHAS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N3O7/c1-2-29-20(27)14-5-7-23(8-6-14)18(25)10-15-19(26)24(21(28)22-15)11-13-3-4-16-17(9-13)31-12-30-16/h3-4,9,14-15H,2,5-8,10-12H2,1H3,(H,22,28)/t15-/m0/s1.
What are the key properties of ethyl 1-[2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]acetyl]piperidine-4-carboxylate has a molecular weight of 431.45 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 29140144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).