methyl 4-[[1-(oxolan-2-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate

C18H22N2O5 — CID 108973348

IUPACmethyl 4-[[1-(oxolan-2-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2(C(=O)NCC3CCCO3)CC2)cc1
InChIInChI=1S/C18H22N2O5/c1-24-15(21)12-4-6-13(7-5-12)20-17(23)18(8-9-18)16(22)19-11-14-3-2-10-25-14/h4-7,14H,2-3,8-11H2,1H3,(H,19,22)(H,20,23)
InChIKeyZFLQNHNLDQQVGP-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.49
Rot. Bonds6

About methyl 4-[[1-(oxolan-2-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate

methyl 4-[[1-(oxolan-2-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate (PubChem CID 108973348) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is methyl 4-[[1-(oxolan-2-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(oxolan-2-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
PubChem CID108973348
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Namemethyl 4-[[1-(oxolan-2-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2(C(=O)NCC3CCCO3)CC2)cc1
InChIInChI=1S/C18H22N2O5/c1-24-15(21)12-4-6-13(7-5-12)20-17(23)18(8-9-18)16(22)19-11-14-3-2-10-25-14/h4-7,14H,2-3,8-11H2,1H3,(H,19,22)(H,20,23)
InChIKeyZFLQNHNLDQQVGP-UHFFFAOYSA-N
XLogP1.49
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2,2-dimethyl-3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate
CID 108960123
1-N'-(1,3-benzodioxol-5-yl)-1-N-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108973367
1-N'-(2-bromophenyl)-1-N-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108973362
methyl N-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamate
CID 713163
1-N-(oxolan-2-ylmethyl)-1-N'-(2-propan-2-yloxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108973334
1-N-(oxolan-2-ylmethyl)-1-N'-(1-phenylethyl)cyclopropane-1,1-dicarboxamide
CID 108973227
dimethyl 5-(oxolan-2-ylmethylcarbamoylamino)benzene-1,3-dicarboxylate
CID 3788789
1-[4-[(2-methoxyacetyl)amino]phenyl]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
CID 20972770
methyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 108983535
N'-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 2037808
methyl 4-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate
CID 17222269
N'-(4-methylphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943682

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(oxolan-2-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[1-(oxolan-2-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate (CID 108973348) is methyl 4-[[1-(oxolan-2-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-(oxolan-2-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-(oxolan-2-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2(C(=O)NCC3CCCO3)CC2)cc1.
What is the InChIKey of methyl 4-[[1-(oxolan-2-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate?
The InChIKey is ZFLQNHNLDQQVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-24-15(21)12-4-6-13(7-5-12)20-17(23)18(8-9-18)16(22)19-11-14-3-2-10-25-14/h4-7,14H,2-3,8-11H2,1H3,(H,19,22)(H,20,23).
What are the key properties of methyl 4-[[1-(oxolan-2-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate?
methyl 4-[[1-(oxolan-2-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate has a molecular weight of 346.38 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(oxolan-2-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 108973348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).