butyl 4-(oxolane-2-carbonylamino)benzoate

C16H21NO4 — CID 2931826

IUPACbutyl 4-(oxolane-2-carbonylamino)benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C2CCCO2)cc1
InChIInChI=1S/C16H21NO4/c1-2-3-10-21-16(19)12-6-8-13(9-7-12)17-15(18)14-5-4-11-20-14/h6-9,14H,2-5,10-11H2,1H3,(H,17,18)
InChIKeyWEDABFJUBIFUAY-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.76
Rot. Bonds6

About butyl 4-(oxolane-2-carbonylamino)benzoate

butyl 4-(oxolane-2-carbonylamino)benzoate (PubChem CID 2931826) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is butyl 4-(oxolane-2-carbonylamino)benzoate.

Molecular Properties

Compound Namebutyl 4-(oxolane-2-carbonylamino)benzoate
PubChem CID2931826
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namebutyl 4-(oxolane-2-carbonylamino)benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C2CCCO2)cc1
InChIInChI=1S/C16H21NO4/c1-2-3-10-21-16(19)12-6-8-13(9-7-12)17-15(18)14-5-4-11-20-14/h6-9,14H,2-5,10-11H2,1H3,(H,17,18)
InChIKeyWEDABFJUBIFUAY-UHFFFAOYSA-N
XLogP2.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-(oxolane-2-carbonylamino)benzoate?
The IUPAC name of butyl 4-(oxolane-2-carbonylamino)benzoate (CID 2931826) is butyl 4-(oxolane-2-carbonylamino)benzoate.
What is the SMILES notation for butyl 4-(oxolane-2-carbonylamino)benzoate?
The canonical SMILES for butyl 4-(oxolane-2-carbonylamino)benzoate is CCCCOC(=O)c1ccc(NC(=O)C2CCCO2)cc1.
What is the InChIKey of butyl 4-(oxolane-2-carbonylamino)benzoate?
The InChIKey is WEDABFJUBIFUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-3-10-21-16(19)12-6-8-13(9-7-12)17-15(18)14-5-4-11-20-14/h6-9,14H,2-5,10-11H2,1H3,(H,17,18).
What are the key properties of butyl 4-(oxolane-2-carbonylamino)benzoate?
butyl 4-(oxolane-2-carbonylamino)benzoate has a molecular weight of 291.35 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(oxolane-2-carbonylamino)benzoate is sourced from PubChem (CID 2931826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).