1-O,1-O-diethyl 2-O-propan-2-yl 3-benzamido-1-methylpropane-1,1,2-tricarboxylate

C21H29NO7 — CID 15749582

IUPAC1-O,1-O-diethyl 2-O-propan-2-yl 3-benzamido-1-methylpropane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(C)(C(=O)OCC)C(CNC(=O)c1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C21H29NO7/c1-6-27-19(25)21(5,20(26)28-7-2)16(18(24)29-14(3)4)13-22-17(23)15-11-9-8-10-12-15/h8-12,14,16H,6-7,13H2,1-5H3,(H,22,23)
InChIKeyJFUNPBMQGWLMSK-UHFFFAOYSA-N
MW407.46 g/mol
LogP2.12
Rot. Bonds10

About 1-O,1-O-diethyl 2-O-propan-2-yl 3-benzamido-1-methylpropane-1,1,2-tricarboxylate

1-O,1-O-diethyl 2-O-propan-2-yl 3-benzamido-1-methylpropane-1,1,2-tricarboxylate (PubChem CID 15749582) has the molecular formula C21H29NO7 and a molecular weight of 407.46 g/mol. Its IUPAC name is 1-O,1-O-diethyl 2-O-propan-2-yl 3-benzamido-1-methylpropane-1,1,2-tricarboxylate.

Molecular Properties

Compound Name1-O,1-O-diethyl 2-O-propan-2-yl 3-benzamido-1-methylpropane-1,1,2-tricarboxylate
PubChem CID15749582
Molecular FormulaC21H29NO7
Molecular Weight407.46 g/mol
Exact Mass407.19
IUPAC Name1-O,1-O-diethyl 2-O-propan-2-yl 3-benzamido-1-methylpropane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(C)(C(=O)OCC)C(CNC(=O)c1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C21H29NO7/c1-6-27-19(25)21(5,20(26)28-7-2)16(18(24)29-14(3)4)13-22-17(23)15-11-9-8-10-12-15/h8-12,14,16H,6-7,13H2,1-5H3,(H,22,23)
InChIKeyJFUNPBMQGWLMSK-UHFFFAOYSA-N
XLogP2.12
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-O,1-O-diethyl 2-O-propan-2-yl 3-benzamido-1-methylpropane-1,1,2-tricarboxylate?
The IUPAC name of 1-O,1-O-diethyl 2-O-propan-2-yl 3-benzamido-1-methylpropane-1,1,2-tricarboxylate (CID 15749582) is 1-O,1-O-diethyl 2-O-propan-2-yl 3-benzamido-1-methylpropane-1,1,2-tricarboxylate.
What is the SMILES notation for 1-O,1-O-diethyl 2-O-propan-2-yl 3-benzamido-1-methylpropane-1,1,2-tricarboxylate?
The canonical SMILES for 1-O,1-O-diethyl 2-O-propan-2-yl 3-benzamido-1-methylpropane-1,1,2-tricarboxylate is CCOC(=O)C(C)(C(=O)OCC)C(CNC(=O)c1ccccc1)C(=O)OC(C)C.
What is the InChIKey of 1-O,1-O-diethyl 2-O-propan-2-yl 3-benzamido-1-methylpropane-1,1,2-tricarboxylate?
The InChIKey is JFUNPBMQGWLMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO7/c1-6-27-19(25)21(5,20(26)28-7-2)16(18(24)29-14(3)4)13-22-17(23)15-11-9-8-10-12-15/h8-12,14,16H,6-7,13H2,1-5H3,(H,22,23).
What are the key properties of 1-O,1-O-diethyl 2-O-propan-2-yl 3-benzamido-1-methylpropane-1,1,2-tricarboxylate?
1-O,1-O-diethyl 2-O-propan-2-yl 3-benzamido-1-methylpropane-1,1,2-tricarboxylate has a molecular weight of 407.46 g/mol, XLogP of 2.12, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O-diethyl 2-O-propan-2-yl 3-benzamido-1-methylpropane-1,1,2-tricarboxylate is sourced from PubChem (CID 15749582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).