3-(oxolan-2-yl)propyl 3-amino-5-ethoxybenzoate

C16H23NO4 — CID 81095161

IUPAC3-(oxolan-2-yl)propyl 3-amino-5-ethoxybenzoate
SMILESCCOc1cc(N)cc(C(=O)OCCCC2CCCO2)c1
InChIInChI=1S/C16H23NO4/c1-2-19-15-10-12(9-13(17)11-15)16(18)21-8-4-6-14-5-3-7-20-14/h9-11,14H,2-8,17H2,1H3
InChIKeyVAHXQHSPAIDLOQ-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.78
Rot. Bonds7

About 3-(oxolan-2-yl)propyl 3-amino-5-ethoxybenzoate

3-(oxolan-2-yl)propyl 3-amino-5-ethoxybenzoate (PubChem CID 81095161) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-(oxolan-2-yl)propyl 3-amino-5-ethoxybenzoate.

Molecular Properties

Compound Name3-(oxolan-2-yl)propyl 3-amino-5-ethoxybenzoate
PubChem CID81095161
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-(oxolan-2-yl)propyl 3-amino-5-ethoxybenzoate
SMILESCCOc1cc(N)cc(C(=O)OCCCC2CCCO2)c1
InChIInChI=1S/C16H23NO4/c1-2-19-15-10-12(9-13(17)11-15)16(18)21-8-4-6-14-5-3-7-20-14/h9-11,14H,2-8,17H2,1H3
InChIKeyVAHXQHSPAIDLOQ-UHFFFAOYSA-N
XLogP2.78
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-yl)propyl 3-amino-5-ethoxybenzoate?
The IUPAC name of 3-(oxolan-2-yl)propyl 3-amino-5-ethoxybenzoate (CID 81095161) is 3-(oxolan-2-yl)propyl 3-amino-5-ethoxybenzoate.
What is the SMILES notation for 3-(oxolan-2-yl)propyl 3-amino-5-ethoxybenzoate?
The canonical SMILES for 3-(oxolan-2-yl)propyl 3-amino-5-ethoxybenzoate is CCOc1cc(N)cc(C(=O)OCCCC2CCCO2)c1.
What is the InChIKey of 3-(oxolan-2-yl)propyl 3-amino-5-ethoxybenzoate?
The InChIKey is VAHXQHSPAIDLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-2-19-15-10-12(9-13(17)11-15)16(18)21-8-4-6-14-5-3-7-20-14/h9-11,14H,2-8,17H2,1H3.
What are the key properties of 3-(oxolan-2-yl)propyl 3-amino-5-ethoxybenzoate?
3-(oxolan-2-yl)propyl 3-amino-5-ethoxybenzoate has a molecular weight of 293.36 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-yl)propyl 3-amino-5-ethoxybenzoate is sourced from PubChem (CID 81095161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).