methyl 4-oxo-4-[4-(oxolane-2-carbonylamino)anilino]butanoate

C16H20N2O5 — CID 121225778

IUPACmethyl 4-oxo-4-[4-(oxolane-2-carbonylamino)anilino]butanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(NC(=O)C2CCCO2)cc1
InChIInChI=1S/C16H20N2O5/c1-22-15(20)9-8-14(19)17-11-4-6-12(7-5-11)18-16(21)13-3-2-10-23-13/h4-7,13H,2-3,8-10H2,1H3,(H,17,19)(H,18,21)
InChIKeyRXQNKWLBGFMXAW-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.70
Rot. Bonds6

About methyl 4-oxo-4-[4-(oxolane-2-carbonylamino)anilino]butanoate

methyl 4-oxo-4-[4-(oxolane-2-carbonylamino)anilino]butanoate (PubChem CID 121225778) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is methyl 4-oxo-4-[4-(oxolane-2-carbonylamino)anilino]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[4-(oxolane-2-carbonylamino)anilino]butanoate
PubChem CID121225778
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Namemethyl 4-oxo-4-[4-(oxolane-2-carbonylamino)anilino]butanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(NC(=O)C2CCCO2)cc1
InChIInChI=1S/C16H20N2O5/c1-22-15(20)9-8-14(19)17-11-4-6-12(7-5-11)18-16(21)13-3-2-10-23-13/h4-7,13H,2-3,8-10H2,1H3,(H,17,19)(H,18,21)
InChIKeyRXQNKWLBGFMXAW-UHFFFAOYSA-N
XLogP1.70
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[4-(oxolane-2-carbonylamino)anilino]butanoate?
The IUPAC name of methyl 4-oxo-4-[4-(oxolane-2-carbonylamino)anilino]butanoate (CID 121225778) is methyl 4-oxo-4-[4-(oxolane-2-carbonylamino)anilino]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[4-(oxolane-2-carbonylamino)anilino]butanoate?
The canonical SMILES for methyl 4-oxo-4-[4-(oxolane-2-carbonylamino)anilino]butanoate is COC(=O)CCC(=O)Nc1ccc(NC(=O)C2CCCO2)cc1.
What is the InChIKey of methyl 4-oxo-4-[4-(oxolane-2-carbonylamino)anilino]butanoate?
The InChIKey is RXQNKWLBGFMXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-22-15(20)9-8-14(19)17-11-4-6-12(7-5-11)18-16(21)13-3-2-10-23-13/h4-7,13H,2-3,8-10H2,1H3,(H,17,19)(H,18,21).
What are the key properties of methyl 4-oxo-4-[4-(oxolane-2-carbonylamino)anilino]butanoate?
methyl 4-oxo-4-[4-(oxolane-2-carbonylamino)anilino]butanoate has a molecular weight of 320.35 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[4-(oxolane-2-carbonylamino)anilino]butanoate is sourced from PubChem (CID 121225778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).