dimethyl 2-propan-2-yliminopropanedioate

C8H13NO4 — CID 13092877

IUPACdimethyl 2-propan-2-yliminopropanedioate
SMILESCOC(=O)C(=NC(C)C)C(=O)OC
InChIInChI=1S/C8H13NO4/c1-5(2)9-6(7(10)12-3)8(11)13-4/h5H,1-4H3
InChIKeyINZJKNIBKVXUDK-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.18
Rot. Bonds3

About dimethyl 2-propan-2-yliminopropanedioate

dimethyl 2-propan-2-yliminopropanedioate (PubChem CID 13092877) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is dimethyl 2-propan-2-yliminopropanedioate.

Molecular Properties

Compound Namedimethyl 2-propan-2-yliminopropanedioate
PubChem CID13092877
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Namedimethyl 2-propan-2-yliminopropanedioate
SMILESCOC(=O)C(=NC(C)C)C(=O)OC
InChIInChI=1S/C8H13NO4/c1-5(2)9-6(7(10)12-3)8(11)13-4/h5H,1-4H3
InChIKeyINZJKNIBKVXUDK-UHFFFAOYSA-N
XLogP0.18
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-methyl c,c-bis(methoxycarbonyl)nitrone
CID 547985
Dimethyl 2-methoxycarbonyliminopropanedioate
CID 11030902
Dimethyl t-butyliminomalonate
CID 13092878
4-Ethoxycarbonyl-2-methyloxazol-5-one
CID 129709475
Dimethyl ethyliminomalonate
CID 129794131
1,3-diethoxy-N-methyl-1,3-dioxopropan-2-imine oxide
CID 535487
N-ethyl-1,3-dimethoxy-1,3-dioxopropan-2-imine oxide
CID 582103
Dimethyl 2-methyliminopropanedioate
CID 13464043
Diethyl 2-methyliminopropanedioate
CID 86205419
Dipropan-2-yl 2-cyclopropyliminopropanedioate
CID 162461560
Dipropyl 2-methyliminopropanedioate
CID 170230241
Dipropyl 2-cyclopropyliminopropanedioate
CID 170230283

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-propan-2-yliminopropanedioate?
The IUPAC name of dimethyl 2-propan-2-yliminopropanedioate (CID 13092877) is dimethyl 2-propan-2-yliminopropanedioate.
What is the SMILES notation for dimethyl 2-propan-2-yliminopropanedioate?
The canonical SMILES for dimethyl 2-propan-2-yliminopropanedioate is COC(=O)C(=NC(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-propan-2-yliminopropanedioate?
The InChIKey is INZJKNIBKVXUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-5(2)9-6(7(10)12-3)8(11)13-4/h5H,1-4H3.
What are the key properties of dimethyl 2-propan-2-yliminopropanedioate?
dimethyl 2-propan-2-yliminopropanedioate has a molecular weight of 187.19 g/mol, XLogP of 0.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-propan-2-yliminopropanedioate is sourced from PubChem (CID 13092877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).