ethyl 4-(bicyclo[4.1.0]heptane-7-carbonylamino)benzoate

C17H21NO3 — CID 579213

IUPACethyl 4-(bicyclo[4.1.0]heptane-7-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2C3CCCCC32)cc1
InChIInChI=1S/C17H21NO3/c1-2-21-17(20)11-7-9-12(10-8-11)18-16(19)15-13-5-3-4-6-14(13)15/h7-10,13-15H,2-6H2,1H3,(H,18,19)
InChIKeyVQKYKLMBBOMMNX-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.24
Rot. Bonds4

About ethyl 4-(bicyclo[4.1.0]heptane-7-carbonylamino)benzoate

ethyl 4-(bicyclo[4.1.0]heptane-7-carbonylamino)benzoate (PubChem CID 579213) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 4-(bicyclo[4.1.0]heptane-7-carbonylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(bicyclo[4.1.0]heptane-7-carbonylamino)benzoate
PubChem CID579213
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nameethyl 4-(bicyclo[4.1.0]heptane-7-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2C3CCCCC32)cc1
InChIInChI=1S/C17H21NO3/c1-2-21-17(20)11-7-9-12(10-8-11)18-16(19)15-13-5-3-4-6-14(13)15/h7-10,13-15H,2-6H2,1H3,(H,18,19)
InChIKeyVQKYKLMBBOMMNX-UHFFFAOYSA-N
XLogP3.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(bicyclo[4.1.0]heptane-7-carbonylamino)benzoate?
The IUPAC name of ethyl 4-(bicyclo[4.1.0]heptane-7-carbonylamino)benzoate (CID 579213) is ethyl 4-(bicyclo[4.1.0]heptane-7-carbonylamino)benzoate.
What is the SMILES notation for ethyl 4-(bicyclo[4.1.0]heptane-7-carbonylamino)benzoate?
The canonical SMILES for ethyl 4-(bicyclo[4.1.0]heptane-7-carbonylamino)benzoate is CCOC(=O)c1ccc(NC(=O)C2C3CCCCC32)cc1.
What is the InChIKey of ethyl 4-(bicyclo[4.1.0]heptane-7-carbonylamino)benzoate?
The InChIKey is VQKYKLMBBOMMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-2-21-17(20)11-7-9-12(10-8-11)18-16(19)15-13-5-3-4-6-14(13)15/h7-10,13-15H,2-6H2,1H3,(H,18,19).
What are the key properties of ethyl 4-(bicyclo[4.1.0]heptane-7-carbonylamino)benzoate?
ethyl 4-(bicyclo[4.1.0]heptane-7-carbonylamino)benzoate has a molecular weight of 287.36 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(bicyclo[4.1.0]heptane-7-carbonylamino)benzoate is sourced from PubChem (CID 579213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).