methyl 4-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate

C16H18N2O4 — CID 71781587

IUPACmethyl 4-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCC(O)c2cccn2C)cc1
InChIInChI=1S/C16H18N2O4/c1-18-9-3-4-13(18)14(19)10-17-15(20)11-5-7-12(8-6-11)16(21)22-2/h3-9,14,19H,10H2,1-2H3,(H,17,20)
InChIKeyPHYSPJQGKGULEO-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.28
Rot. Bonds5

About methyl 4-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate

methyl 4-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate (PubChem CID 71781587) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 4-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate
PubChem CID71781587
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namemethyl 4-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCC(O)c2cccn2C)cc1
InChIInChI=1S/C16H18N2O4/c1-18-9-3-4-13(18)14(19)10-17-15(20)11-5-7-12(8-6-11)16(21)22-2/h3-9,14,19H,10H2,1-2H3,(H,17,20)
InChIKeyPHYSPJQGKGULEO-UHFFFAOYSA-N
XLogP1.28
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate (CID 71781587) is methyl 4-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCC(O)c2cccn2C)cc1.
What is the InChIKey of methyl 4-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate?
The InChIKey is PHYSPJQGKGULEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-18-9-3-4-13(18)14(19)10-17-15(20)11-5-7-12(8-6-11)16(21)22-2/h3-9,14,19H,10H2,1-2H3,(H,17,20).
What are the key properties of methyl 4-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate?
methyl 4-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate has a molecular weight of 302.33 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate is sourced from PubChem (CID 71781587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).