diethyl 2-(cyclopropylmethyl)-2-formamidopropanedioate

C12H19NO5 — CID 18008547

IUPACdiethyl 2-(cyclopropylmethyl)-2-formamidopropanedioate
SMILESCCOC(=O)C(CC1CC1)(NC=O)C(=O)OCC
InChIInChI=1S/C12H19NO5/c1-3-17-10(15)12(13-8-14,7-9-5-6-9)11(16)18-4-2/h8-9H,3-7H2,1-2H3,(H,13,14)
InChIKeyHTCQJUUDZBEYHH-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.40
Rot. Bonds8

About diethyl 2-(cyclopropylmethyl)-2-formamidopropanedioate

diethyl 2-(cyclopropylmethyl)-2-formamidopropanedioate (PubChem CID 18008547) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is diethyl 2-(cyclopropylmethyl)-2-formamidopropanedioate.

Molecular Properties

Compound Namediethyl 2-(cyclopropylmethyl)-2-formamidopropanedioate
PubChem CID18008547
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Namediethyl 2-(cyclopropylmethyl)-2-formamidopropanedioate
SMILESCCOC(=O)C(CC1CC1)(NC=O)C(=O)OCC
InChIInChI=1S/C12H19NO5/c1-3-17-10(15)12(13-8-14,7-9-5-6-9)11(16)18-4-2/h8-9H,3-7H2,1-2H3,(H,13,14)
InChIKeyHTCQJUUDZBEYHH-UHFFFAOYSA-N
XLogP0.40
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.40
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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(cyclopropylmethyl)-2-formamidopropanedioate?
The IUPAC name of diethyl 2-(cyclopropylmethyl)-2-formamidopropanedioate (CID 18008547) is diethyl 2-(cyclopropylmethyl)-2-formamidopropanedioate.
What is the SMILES notation for diethyl 2-(cyclopropylmethyl)-2-formamidopropanedioate?
The canonical SMILES for diethyl 2-(cyclopropylmethyl)-2-formamidopropanedioate is CCOC(=O)C(CC1CC1)(NC=O)C(=O)OCC.
What is the InChIKey of diethyl 2-(cyclopropylmethyl)-2-formamidopropanedioate?
The InChIKey is HTCQJUUDZBEYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-3-17-10(15)12(13-8-14,7-9-5-6-9)11(16)18-4-2/h8-9H,3-7H2,1-2H3,(H,13,14).
What are the key properties of diethyl 2-(cyclopropylmethyl)-2-formamidopropanedioate?
diethyl 2-(cyclopropylmethyl)-2-formamidopropanedioate has a molecular weight of 257.29 g/mol, XLogP of 0.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(cyclopropylmethyl)-2-formamidopropanedioate is sourced from PubChem (CID 18008547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).