7-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate

C25H37NO8 — CID 67647397

IUPAC7-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate
SMILESCCOC(=O)C(OC(=O)c1ccccc1)(C(=O)OCC)C(N)CCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C25H37NO8/c1-6-31-22(29)25(23(30)32-7-2,34-21(28)18-14-10-8-11-15-18)19(26)16-12-9-13-17-20(27)33-24(3,4)5/h8,10-11,14-15,19H,6-7,9,12-13,16-17,26H2,1-5H3
InChIKeyRIKVQZKQXSMGDB-UHFFFAOYSA-N
MW479.57 g/mol
LogP3.33
Rot. Bonds13

About 7-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate

7-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate (PubChem CID 67647397) has the molecular formula C25H37NO8 and a molecular weight of 479.57 g/mol. Its IUPAC name is 7-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate
PubChem CID67647397
Molecular FormulaC25H37NO8
Molecular Weight479.57 g/mol
Exact Mass479.25
IUPAC Name7-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate
SMILESCCOC(=O)C(OC(=O)c1ccccc1)(C(=O)OCC)C(N)CCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C25H37NO8/c1-6-31-22(29)25(23(30)32-7-2,34-21(28)18-14-10-8-11-15-18)19(26)16-12-9-13-17-20(27)33-24(3,4)5/h8,10-11,14-15,19H,6-7,9,12-13,16-17,26H2,1-5H3
InChIKeyRIKVQZKQXSMGDB-UHFFFAOYSA-N
XLogP3.33
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate?
The IUPAC name of 7-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate (CID 67647397) is 7-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate.
What is the SMILES notation for 7-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate?
The canonical SMILES for 7-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate is CCOC(=O)C(OC(=O)c1ccccc1)(C(=O)OCC)C(N)CCCCCC(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate?
The InChIKey is RIKVQZKQXSMGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO8/c1-6-31-22(29)25(23(30)32-7-2,34-21(28)18-14-10-8-11-15-18)19(26)16-12-9-13-17-20(27)33-24(3,4)5/h8,10-11,14-15,19H,6-7,9,12-13,16-17,26H2,1-5H3.
What are the key properties of 7-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate?
7-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate has a molecular weight of 479.57 g/mol, XLogP of 3.33, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 1-O,1-O-diethyl 2-amino-1-benzoyloxyheptane-1,1,7-tricarboxylate is sourced from PubChem (CID 67647397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).