1-O-ethyl 3-O-formamido 2-ethylpropanedioate

C8H13NO5 — CID 19350198

IUPAC1-O-ethyl 3-O-formamido 2-ethylpropanedioate
SMILESCCOC(=O)C(CC)C(=O)ONC=O
InChIInChI=1S/C8H13NO5/c1-3-6(7(11)13-4-2)8(12)14-9-5-10/h5-6H,3-4H2,1-2H3,(H,9,10)
InChIKeyICGBDWGNHASPOC-UHFFFAOYSA-N
MW203.19 g/mol
LogP-0.22
Rot. Bonds6

About 1-O-ethyl 3-O-formamido 2-ethylpropanedioate

1-O-ethyl 3-O-formamido 2-ethylpropanedioate (PubChem CID 19350198) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is 1-O-ethyl 3-O-formamido 2-ethylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-formamido 2-ethylpropanedioate
PubChem CID19350198
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name1-O-ethyl 3-O-formamido 2-ethylpropanedioate
SMILESCCOC(=O)C(CC)C(=O)ONC=O
InChIInChI=1S/C8H13NO5/c1-3-6(7(11)13-4-2)8(12)14-9-5-10/h5-6H,3-4H2,1-2H3,(H,9,10)
InChIKeyICGBDWGNHASPOC-UHFFFAOYSA-N
XLogP-0.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637
1-O-ethyl 3-O-prop-2-enyl 2-ethylpropanedioate
CID 57172594
1-O-ethyl 3-O-[(2-phenylacetyl)amino] 2-ethylpropanedioate
CID 174491900
1-O-ethyl 3-O-(trifluoromethyl) 2-ethylpropanedioate
CID 174943642
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
ethyl 2-methylpropanoate;formic acid
CID 175762228
dimethylphosphane;ethyl 2-ethyl-3-oxobutanoate
CID 174367125
diethyl 2-(iodomethyl)propanedioate
CID 71339629
ethyl 2-(diformamidomethyl)prop-2-enoate
CID 23020082
ethyl 2-ethyl-3-oxoheptanoate
CID 13421736
formamido pentanoate
CID 88804872
1-O-(cyclopentylmethyl) 3-O-ethyl 2-ethylpropanedioate
CID 174749024

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-formamido 2-ethylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-formamido 2-ethylpropanedioate (CID 19350198) is 1-O-ethyl 3-O-formamido 2-ethylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-formamido 2-ethylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-formamido 2-ethylpropanedioate is CCOC(=O)C(CC)C(=O)ONC=O.
What is the InChIKey of 1-O-ethyl 3-O-formamido 2-ethylpropanedioate?
The InChIKey is ICGBDWGNHASPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5/c1-3-6(7(11)13-4-2)8(12)14-9-5-10/h5-6H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 1-O-ethyl 3-O-formamido 2-ethylpropanedioate?
1-O-ethyl 3-O-formamido 2-ethylpropanedioate has a molecular weight of 203.19 g/mol, XLogP of -0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-formamido 2-ethylpropanedioate is sourced from PubChem (CID 19350198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).