diethyl 2-(cyclopropyliminomethyl)propanedioate

C11H17NO4 — CID 54266954

IUPACdiethyl 2-(cyclopropyliminomethyl)propanedioate
SMILESCCOC(=O)C(/C=N/C1CC1)C(=O)OCC
InChIInChI=1S/C11H17NO4/c1-3-15-10(13)9(11(14)16-4-2)7-12-8-5-6-8/h7-9H,3-6H2,1-2H3/b12-7+
InChIKeyRHKVTEDKBQLKPE-KPKJPENVSA-N
MW227.26 g/mol
LogP0.96
Rot. Bonds6

About diethyl 2-(cyclopropyliminomethyl)propanedioate

diethyl 2-(cyclopropyliminomethyl)propanedioate (PubChem CID 54266954) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is diethyl 2-(cyclopropyliminomethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(cyclopropyliminomethyl)propanedioate
PubChem CID54266954
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Namediethyl 2-(cyclopropyliminomethyl)propanedioate
SMILESCCOC(=O)C(/C=N/C1CC1)C(=O)OCC
InChIInChI=1S/C11H17NO4/c1-3-15-10(13)9(11(14)16-4-2)7-12-8-5-6-8/h7-9H,3-6H2,1-2H3/b12-7+
InChIKeyRHKVTEDKBQLKPE-KPKJPENVSA-N
XLogP0.96
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.96
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-Carbethoxymethylimine, formylmalonic acid diethyl ester
CID 533704
N-Carbethoxymethyliminomethylmalonic acid methyl, ethyl ester
CID 574732
(3-Ethoxy-2-ethoxycarbonyl-3-oxopropylidene)-methylideneazanium
CID 147236110
2-[(3-Ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetate
CID 6995909
(2S)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoate
CID 6995911
(2S)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoic acid
CID 6995912
(2R)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoate
CID 6995913
(2R)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoic acid
CID 6995914
3-[(3-Ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]propanoate
CID 6995915
Diethyl 2-[(2-methoxy-2-oxoethyl)iminomethyl]propanedioate
CID 7074898

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(cyclopropyliminomethyl)propanedioate?
The IUPAC name of diethyl 2-(cyclopropyliminomethyl)propanedioate (CID 54266954) is diethyl 2-(cyclopropyliminomethyl)propanedioate.
What is the SMILES notation for diethyl 2-(cyclopropyliminomethyl)propanedioate?
The canonical SMILES for diethyl 2-(cyclopropyliminomethyl)propanedioate is CCOC(=O)C(/C=N/C1CC1)C(=O)OCC.
What is the InChIKey of diethyl 2-(cyclopropyliminomethyl)propanedioate?
The InChIKey is RHKVTEDKBQLKPE-KPKJPENVSA-N. The full InChI is InChI=1S/C11H17NO4/c1-3-15-10(13)9(11(14)16-4-2)7-12-8-5-6-8/h7-9H,3-6H2,1-2H3/b12-7+.
What are the key properties of diethyl 2-(cyclopropyliminomethyl)propanedioate?
diethyl 2-(cyclopropyliminomethyl)propanedioate has a molecular weight of 227.26 g/mol, XLogP of 0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(cyclopropyliminomethyl)propanedioate is sourced from PubChem (CID 54266954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).