ethyl 4-(3,4-dihydroxyhexan-3-ylamino)benzoate

C15H23NO4 — CID 66589315

IUPACethyl 4-(3,4-dihydroxyhexan-3-ylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(O)(CC)C(O)CC)cc1
InChIInChI=1S/C15H23NO4/c1-4-13(17)15(19,5-2)16-12-9-7-11(8-10-12)14(18)20-6-3/h7-10,13,16-17,19H,4-6H2,1-3H3
InChIKeyZDNIHCTUOZKCAM-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.14
Rot. Bonds7

About ethyl 4-(3,4-dihydroxyhexan-3-ylamino)benzoate

ethyl 4-(3,4-dihydroxyhexan-3-ylamino)benzoate (PubChem CID 66589315) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is ethyl 4-(3,4-dihydroxyhexan-3-ylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(3,4-dihydroxyhexan-3-ylamino)benzoate
PubChem CID66589315
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Nameethyl 4-(3,4-dihydroxyhexan-3-ylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(O)(CC)C(O)CC)cc1
InChIInChI=1S/C15H23NO4/c1-4-13(17)15(19,5-2)16-12-9-7-11(8-10-12)14(18)20-6-3/h7-10,13,16-17,19H,4-6H2,1-3H3
InChIKeyZDNIHCTUOZKCAM-UHFFFAOYSA-N
XLogP2.14
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dihydroxyhexan-3-ylamino)benzoate?
The IUPAC name of ethyl 4-(3,4-dihydroxyhexan-3-ylamino)benzoate (CID 66589315) is ethyl 4-(3,4-dihydroxyhexan-3-ylamino)benzoate.
What is the SMILES notation for ethyl 4-(3,4-dihydroxyhexan-3-ylamino)benzoate?
The canonical SMILES for ethyl 4-(3,4-dihydroxyhexan-3-ylamino)benzoate is CCOC(=O)c1ccc(NC(O)(CC)C(O)CC)cc1.
What is the InChIKey of ethyl 4-(3,4-dihydroxyhexan-3-ylamino)benzoate?
The InChIKey is ZDNIHCTUOZKCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-4-13(17)15(19,5-2)16-12-9-7-11(8-10-12)14(18)20-6-3/h7-10,13,16-17,19H,4-6H2,1-3H3.
What are the key properties of ethyl 4-(3,4-dihydroxyhexan-3-ylamino)benzoate?
ethyl 4-(3,4-dihydroxyhexan-3-ylamino)benzoate has a molecular weight of 281.35 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dihydroxyhexan-3-ylamino)benzoate is sourced from PubChem (CID 66589315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).