methyl 2-chloro-5-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzoate

C19H22ClN3O5 — CID 55556134

IUPACmethyl 2-chloro-5-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)ccc1Cl
InChIInChI=1S/C19H22ClN3O5/c1-11-5-7-19(8-6-11)17(26)23(18(27)22-19)10-15(24)21-12-3-4-14(20)13(9-12)16(25)28-2/h3-4,9,11H,5-8,10H2,1-2H3,(H,21,24)(H,22,27)
InChIKeyXDHZIFNZIISMRZ-UHFFFAOYSA-N
MW407.85 g/mol
LogP2.57
Rot. Bonds4

About methyl 2-chloro-5-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzoate

methyl 2-chloro-5-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzoate (PubChem CID 55556134) has the molecular formula C19H22ClN3O5 and a molecular weight of 407.85 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzoate
PubChem CID55556134
Molecular FormulaC19H22ClN3O5
Molecular Weight407.85 g/mol
Exact Mass407.12
IUPAC Namemethyl 2-chloro-5-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)ccc1Cl
InChIInChI=1S/C19H22ClN3O5/c1-11-5-7-19(8-6-11)17(26)23(18(27)22-19)10-15(24)21-12-3-4-14(20)13(9-12)16(25)28-2/h3-4,9,11H,5-8,10H2,1-2H3,(H,21,24)(H,22,27)
InChIKeyXDHZIFNZIISMRZ-UHFFFAOYSA-N
XLogP2.57
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 52.57
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

methyl N-[4-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]phenyl]carbamate
CID 55805969
methyl 2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzoate
CID 2701716
N-(3-iodophenyl)-2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 4804356
N-(2-chlorophenyl)-2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 3919530
dimethyl 5-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzene-1,3-dicarboxylate
CID 2443504
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 7916465
N-[4-[(2R)-butan-2-yl]phenyl]-2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 7240735
methyl 4-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]benzoate
CID 7240794
N-(1-ethylindazol-6-yl)-2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 136579576
N-(4-fluorophenyl)-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]acetamide
CID 2578408
N-(3,4-dimethoxyphenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 2622661
N-(3-chloro-4-methoxyphenyl)-2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 7934827

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzoate (CID 55556134) is methyl 2-chloro-5-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzoate is COC(=O)c1cc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzoate?
The InChIKey is XDHZIFNZIISMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O5/c1-11-5-7-19(8-6-11)17(26)23(18(27)22-19)10-15(24)21-12-3-4-14(20)13(9-12)16(25)28-2/h3-4,9,11H,5-8,10H2,1-2H3,(H,21,24)(H,22,27).
What are the key properties of methyl 2-chloro-5-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzoate?
methyl 2-chloro-5-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzoate has a molecular weight of 407.85 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzoate is sourced from PubChem (CID 55556134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).