[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate

C17H20N2O4 — CID 2999784

IUPAC[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
SMILESCOc1ccc(CNC(=O)C(C)OC(=O)c2cccn2C)cc1
InChIInChI=1S/C17H20N2O4/c1-12(23-17(21)15-5-4-10-19(15)2)16(20)18-11-13-6-8-14(22-3)9-7-13/h4-10,12H,11H2,1-3H3,(H,18,20)
InChIKeyFSUNTZLKTAOGLW-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.90
Rot. Bonds6

About [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate

[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate (PubChem CID 2999784) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
PubChem CID2999784
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
SMILESCOc1ccc(CNC(=O)C(C)OC(=O)c2cccn2C)cc1
InChIInChI=1S/C17H20N2O4/c1-12(23-17(21)15-5-4-10-19(15)2)16(20)18-11-13-6-8-14(22-3)9-7-13/h4-10,12H,11H2,1-3H3,(H,18,20)
InChIKeyFSUNTZLKTAOGLW-UHFFFAOYSA-N
XLogP1.90
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate (CID 2999784) is [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate is COc1ccc(CNC(=O)C(C)OC(=O)c2cccn2C)cc1.
What is the InChIKey of [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
The InChIKey is FSUNTZLKTAOGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-12(23-17(21)15-5-4-10-19(15)2)16(20)18-11-13-6-8-14(22-3)9-7-13/h4-10,12H,11H2,1-3H3,(H,18,20).
What are the key properties of [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2999784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).