methyl 4-[[2,2-dimethyl-3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate

C18H24N2O5 — CID 108960123

IUPACmethyl 4-[[2,2-dimethyl-3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)(C)C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C18H24N2O5/c1-18(2,16(22)19-11-14-5-4-10-25-14)17(23)20-13-8-6-12(7-9-13)15(21)24-3/h6-9,14H,4-5,10-11H2,1-3H3,(H,19,22)(H,20,23)
InChIKeySTCYPVDFIIZAQE-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.73
Rot. Bonds6

About methyl 4-[[2,2-dimethyl-3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate

methyl 4-[[2,2-dimethyl-3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate (PubChem CID 108960123) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl 4-[[2,2-dimethyl-3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2,2-dimethyl-3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate
PubChem CID108960123
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Namemethyl 4-[[2,2-dimethyl-3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)(C)C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C18H24N2O5/c1-18(2,16(22)19-11-14-5-4-10-25-14)17(23)20-13-8-6-12(7-9-13)15(21)24-3/h6-9,14H,4-5,10-11H2,1-3H3,(H,19,22)(H,20,23)
InChIKeySTCYPVDFIIZAQE-UHFFFAOYSA-N
XLogP1.73
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 4-[[2,2-dimethyl-3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(dimethylamino)phenyl]-2,2-dimethyl-N'-(oxolan-2-ylmethyl)propanediamide
CID 108960126
4-(2,2-dimethylpropanoylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 3540035
methyl 4-[[1-(oxolan-2-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 108973348
N-(2,6-diethylphenyl)-2,2-dimethyl-N'-(oxolan-2-ylmethyl)propanediamide
CID 108960084
methyl N-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamate
CID 713163
N-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethyl-N'-(oxolan-2-ylmethyl)propanediamide
CID 108960159
2,2-dimethyl-N-(oxolan-2-ylmethyl)-N'-(2-propan-2-ylphenyl)propanediamide
CID 108960081
4-N-(4-tert-butylphenyl)-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045641
dimethyl 5-(oxolan-2-ylmethylcarbamoylamino)benzene-1,3-dicarboxylate
CID 3788789
2-bromo-2-methyl-N-(oxolan-2-ylmethyl)propanamide
CID 82108842
N'-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 2037808
methyl 4-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate
CID 17222269

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2,2-dimethyl-3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[2,2-dimethyl-3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate (CID 108960123) is methyl 4-[[2,2-dimethyl-3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2,2-dimethyl-3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2,2-dimethyl-3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(C)(C)C(=O)NCC2CCCO2)cc1.
What is the InChIKey of methyl 4-[[2,2-dimethyl-3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate?
The InChIKey is STCYPVDFIIZAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-18(2,16(22)19-11-14-5-4-10-25-14)17(23)20-13-8-6-12(7-9-13)15(21)24-3/h6-9,14H,4-5,10-11H2,1-3H3,(H,19,22)(H,20,23).
What are the key properties of methyl 4-[[2,2-dimethyl-3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate?
methyl 4-[[2,2-dimethyl-3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate has a molecular weight of 348.40 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2,2-dimethyl-3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate is sourced from PubChem (CID 108960123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).