1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate

C14H23NO7 — CID 102516667

IUPAC1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(C(=O)OCC)C(NC(C)=O)C(=O)OC(C)C
InChIInChI=1S/C14H23NO7/c1-6-20-12(17)10(13(18)21-7-2)11(15-9(5)16)14(19)22-8(3)4/h8,10-11H,6-7H2,1-5H3,(H,15,16)
InChIKeyODWMUVJXAOKZHV-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.19
Rot. Bonds8

About 1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate

1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate (PubChem CID 102516667) has the molecular formula C14H23NO7 and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate.

Molecular Properties

Compound Name1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate
PubChem CID102516667
Molecular FormulaC14H23NO7
Molecular Weight317.34 g/mol
Exact Mass317.15
IUPAC Name1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(C(=O)OCC)C(NC(C)=O)C(=O)OC(C)C
InChIInChI=1S/C14H23NO7/c1-6-20-12(17)10(13(18)21-7-2)11(15-9(5)16)14(19)22-8(3)4/h8,10-11H,6-7H2,1-5H3,(H,15,16)
InChIKeyODWMUVJXAOKZHV-UHFFFAOYSA-N
XLogP0.19
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.19
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

2-O-ethyl 1-O,1-O-dimethyl 2-acetamidoethane-1,1,2-tricarboxylate
CID 134999943
propan-2-yl (2S)-2-acetamidopentanoate
CID 90680449
ethyl (2S)-2-acetamidopropanoate
CID 11805045
propan-2-yl (2R)-2-acetamidopropanoate
CID 165357542
propan-2-yl 2-acetamido-3-hydroxypropanoate
CID 75094884
ethyl (2R)-2-acetamido-2-(dimethylamino)acetate
CID 92980719
ethyl 2-acetamido-3-hydroxy-4-methylpent-4-enoate
CID 57117583
ethyl 2-acetamido-2-chloroacetate
CID 44557246
(2S,3S)-2-acetamido-3-methylpentanamide
CID 6950966
(3S)-3-acetamido-4-oxo-4-propan-2-yloxybutanoic acid
CID 71355612
(1-acetamido-2-ethoxy-2-oxoethyl)-hydroxy-dimethylazanium
CID 19029223
ethyl (2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate
CID 175974322

Frequently Asked Questions

What is the IUPAC name of 1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate?
The IUPAC name of 1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate (CID 102516667) is 1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate.
What is the SMILES notation for 1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate?
The canonical SMILES for 1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate is CCOC(=O)C(C(=O)OCC)C(NC(C)=O)C(=O)OC(C)C.
What is the InChIKey of 1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate?
The InChIKey is ODWMUVJXAOKZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO7/c1-6-20-12(17)10(13(18)21-7-2)11(15-9(5)16)14(19)22-8(3)4/h8,10-11H,6-7H2,1-5H3,(H,15,16).
What are the key properties of 1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate?
1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate has a molecular weight of 317.34 g/mol, XLogP of 0.19, 8 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 2-acetamidoethane-1,1,2-tricarboxylate is sourced from PubChem (CID 102516667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).