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

C12H19NO7 — CID 102516668

IUPAC1-O,1-O-dimethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate
SMILESCOC(=O)C(C(=O)OC)C(NC(C)=O)C(=O)OC(C)C
InChIInChI=1S/C12H19NO7/c1-6(2)20-12(17)9(13-7(3)14)8(10(15)18-4)11(16)19-5/h6,8-9H,1-5H3,(H,13,14)
InChIKeySFFLQPVCRCVKIX-UHFFFAOYSA-N
MW289.28 g/mol
LogP-0.60
Rot. Bonds6

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

1-O,1-O-dimethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate (PubChem CID 102516668) has the molecular formula C12H19NO7 and a molecular weight of 289.28 g/mol. Its IUPAC name is 1-O,1-O-dimethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate.

Molecular Properties

Compound Name1-O,1-O-dimethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate
PubChem CID102516668
Molecular FormulaC12H19NO7
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Name1-O,1-O-dimethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate
SMILESCOC(=O)C(C(=O)OC)C(NC(C)=O)C(=O)OC(C)C
InChIInChI=1S/C12H19NO7/c1-6(2)20-12(17)9(13-7(3)14)8(10(15)18-4)11(16)19-5/h6,8-9H,1-5H3,(H,13,14)
InChIKeySFFLQPVCRCVKIX-UHFFFAOYSA-N
XLogP-0.60
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 5-0.60
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

(S)-Diethyl 2-acetamidosuccinate
CID 11806500
N-acetylvaline isopropyl ester
CID 14179079
Methyl (3-methoxy-3-oxopropanoyl)-D-valinate
CID 72706307
1,3-Diethyl 2-(2-methylpropanamido)propanedioate
CID 14964868
Diethyl 2-acetamidosuccinate
CID 575672
Ethyl 2-(2-methylpropanoylamino)-3-oxobutanoate
CID 87468799
Diethyl 2-(3-ethoxy-3-oxopropanamido)malonate
CID 568364
N-Acetylaspartic acid, dibutyl ester
CID 6426994
Propan-2-yl 2-acetamido-3-methylbutanoate
CID 14179077
[(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl] 2,2-dimethylpropanoate
CID 10753761
Triethyl 2-acetamidoethane-1,1,2-tricarboxylate
CID 25068288
N-3-methylbutanoyl-O-2-methylbutanoyl-l-serine methyl ester
CID 46189364

Frequently Asked Questions

What is the IUPAC name of 1-O,1-O-dimethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate?
The IUPAC name of 1-O,1-O-dimethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate (CID 102516668) is 1-O,1-O-dimethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate.
What is the SMILES notation for 1-O,1-O-dimethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate?
The canonical SMILES for 1-O,1-O-dimethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate is COC(=O)C(C(=O)OC)C(NC(C)=O)C(=O)OC(C)C.
What is the InChIKey of 1-O,1-O-dimethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate?
The InChIKey is SFFLQPVCRCVKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO7/c1-6(2)20-12(17)9(13-7(3)14)8(10(15)18-4)11(16)19-5/h6,8-9H,1-5H3,(H,13,14).
What are the key properties of 1-O,1-O-dimethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate?
1-O,1-O-dimethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate has a molecular weight of 289.28 g/mol, XLogP of -0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O-dimethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate is sourced from PubChem (CID 102516668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).