methyl 3-[2-(dimethylaminomethylidene)-3-oxocyclopropyl]propanoate

C10H15NO3 — CID 91431793

IUPACmethyl 3-[2-(dimethylaminomethylidene)-3-oxocyclopropyl]propanoate
SMILESCOC(=O)CCC1C(=O)C1=CN(C)C
InChIInChI=1S/C10H15NO3/c1-11(2)6-8-7(10(8)13)4-5-9(12)14-3/h6-7H,4-5H2,1-3H3
InChIKeyDHIKRXWCACCRSG-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.58
Rot. Bonds4

About methyl 3-[2-(dimethylaminomethylidene)-3-oxocyclopropyl]propanoate

methyl 3-[2-(dimethylaminomethylidene)-3-oxocyclopropyl]propanoate (PubChem CID 91431793) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is methyl 3-[2-(dimethylaminomethylidene)-3-oxocyclopropyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(dimethylaminomethylidene)-3-oxocyclopropyl]propanoate
PubChem CID91431793
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Namemethyl 3-[2-(dimethylaminomethylidene)-3-oxocyclopropyl]propanoate
SMILESCOC(=O)CCC1C(=O)C1=CN(C)C
InChIInChI=1S/C10H15NO3/c1-11(2)6-8-7(10(8)13)4-5-9(12)14-3/h6-7H,4-5H2,1-3H3
InChIKeyDHIKRXWCACCRSG-UHFFFAOYSA-N
XLogP0.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2Z)-2-(dimethylaminomethylidene)-3-oxocyclopentane-1-carboxylate
CID 119053628
methyl 3-(4-oxoimidazolidin-2-yl)propanoate
CID 10464764
methyl 3-(2-oxo-1,3-dihydroindol-3-yl)propanoate
CID 14903583
methyl 3-(1-methyl-2-oxo-3H-indol-3-yl)propanoate
CID 14956192
methyl 3-(oxan-4-yl)propanoate
CID 55296577
methyl 3-[(3S)-4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl]propanoate
CID 101237574
methyl 3-[(2R)-thiiran-2-yl]propanoate
CID 101021793
ethyl 2-[3-(dimethylaminomethylidene)-2-oxocyclohexyl]acetate
CID 77225072
methyl 3-(2-aminocyclopentyl)propanoate
CID 105434759
methyl 3-[(1S)-cyclopent-2-en-1-yl]propanoate
CID 125474628
dimethyl 6,7-dioxododecanedioate
CID 71343651
dimethyl (E)-oct-4-enedioate
CID 15585051

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(dimethylaminomethylidene)-3-oxocyclopropyl]propanoate?
The IUPAC name of methyl 3-[2-(dimethylaminomethylidene)-3-oxocyclopropyl]propanoate (CID 91431793) is methyl 3-[2-(dimethylaminomethylidene)-3-oxocyclopropyl]propanoate.
What is the SMILES notation for methyl 3-[2-(dimethylaminomethylidene)-3-oxocyclopropyl]propanoate?
The canonical SMILES for methyl 3-[2-(dimethylaminomethylidene)-3-oxocyclopropyl]propanoate is COC(=O)CCC1C(=O)C1=CN(C)C.
What is the InChIKey of methyl 3-[2-(dimethylaminomethylidene)-3-oxocyclopropyl]propanoate?
The InChIKey is DHIKRXWCACCRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-11(2)6-8-7(10(8)13)4-5-9(12)14-3/h6-7H,4-5H2,1-3H3.
What are the key properties of methyl 3-[2-(dimethylaminomethylidene)-3-oxocyclopropyl]propanoate?
methyl 3-[2-(dimethylaminomethylidene)-3-oxocyclopropyl]propanoate has a molecular weight of 197.23 g/mol, XLogP of 0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(dimethylaminomethylidene)-3-oxocyclopropyl]propanoate is sourced from PubChem (CID 91431793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).