dipropan-2-yl 2-cyclopropyliminopropanedioate

C12H19NO4 — CID 162461560

IUPACdipropan-2-yl 2-cyclopropyliminopropanedioate
SMILESCC(C)OC(=O)C(=NC1CC1)C(=O)OC(C)C
InChIInChI=1S/C12H19NO4/c1-7(2)16-11(14)10(13-9-5-6-9)12(15)17-8(3)4/h7-9H,5-6H2,1-4H3
InChIKeyRLEHAMZRHDPSJY-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.49
Rot. Bonds5

About dipropan-2-yl 2-cyclopropyliminopropanedioate

dipropan-2-yl 2-cyclopropyliminopropanedioate (PubChem CID 162461560) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is dipropan-2-yl 2-cyclopropyliminopropanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-cyclopropyliminopropanedioate
PubChem CID162461560
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namedipropan-2-yl 2-cyclopropyliminopropanedioate
SMILESCC(C)OC(=O)C(=NC1CC1)C(=O)OC(C)C
InChIInChI=1S/C12H19NO4/c1-7(2)16-11(14)10(13-9-5-6-9)12(15)17-8(3)4/h7-9H,5-6H2,1-4H3
InChIKeyRLEHAMZRHDPSJY-UHFFFAOYSA-N
XLogP1.49
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.49
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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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-cyclopropyliminopropanedioate?
The IUPAC name of dipropan-2-yl 2-cyclopropyliminopropanedioate (CID 162461560) is dipropan-2-yl 2-cyclopropyliminopropanedioate.
What is the SMILES notation for dipropan-2-yl 2-cyclopropyliminopropanedioate?
The canonical SMILES for dipropan-2-yl 2-cyclopropyliminopropanedioate is CC(C)OC(=O)C(=NC1CC1)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-cyclopropyliminopropanedioate?
The InChIKey is RLEHAMZRHDPSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-7(2)16-11(14)10(13-9-5-6-9)12(15)17-8(3)4/h7-9H,5-6H2,1-4H3.
What are the key properties of dipropan-2-yl 2-cyclopropyliminopropanedioate?
dipropan-2-yl 2-cyclopropyliminopropanedioate has a molecular weight of 241.29 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-cyclopropyliminopropanedioate is sourced from PubChem (CID 162461560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).