[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl] pyrrolidine-1-carboxylate

C10H15NO4 — CID 118095664

IUPAC[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl] pyrrolidine-1-carboxylate
SMILESCOC(=O)/C(C)=C/OC(=O)N1CCCC1
InChIInChI=1S/C10H15NO4/c1-8(9(12)14-2)7-15-10(13)11-5-3-4-6-11/h7H,3-6H2,1-2H3/b8-7+
InChIKeyVAXMBWYEOHELLR-BQYQJAHWSA-N
MW213.23 g/mol
LogP1.30
Rot. Bonds2

About [(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl] pyrrolidine-1-carboxylate

[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl] pyrrolidine-1-carboxylate (PubChem CID 118095664) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is [(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl] pyrrolidine-1-carboxylate
PubChem CID118095664
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl] pyrrolidine-1-carboxylate
SMILESCOC(=O)/C(C)=C/OC(=O)N1CCCC1
InChIInChI=1S/C10H15NO4/c1-8(9(12)14-2)7-15-10(13)11-5-3-4-6-11/h7H,3-6H2,1-2H3/b8-7+
InChIKeyVAXMBWYEOHELLR-BQYQJAHWSA-N
XLogP1.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-methoxy-3-oxoprop-1-enyl] piperidine-1-carboxylate
CID 122455766
CID 123683302
CID 123683302
methyl 4-methylazocane-1-carboxylate
CID 91583832
(2-methoxy-2-oxoethyl) pyrrolidine-1-carboxylate
CID 118050079
methyl 1,3-diazepane-1-carboxylate
CID 151695586
methyl 3-oxo-2-(piperidin-1-ylmethylidene)butanoate
CID 54144395
3-iodo-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one
CID 173171873
methyl 3-(2-methoxyethoxy)-2-methylprop-2-enoate
CID 175087641
methyl (E)-2-methyl-3-(trifluoromethoxy)prop-2-enoate
CID 89069178
methyl 2-methyl-4-(2-oxoazepan-1-yl)but-2-enoate
CID 77074806
2-(2-methylprop-2-enoyloxy)ethyl pyrrolidine-1-carboxylate
CID 126725740
acetaldehyde;1-pyrrolidin-1-ylethanone
CID 144643682

Frequently Asked Questions

What is the IUPAC name of [(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl] pyrrolidine-1-carboxylate?
The IUPAC name of [(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl] pyrrolidine-1-carboxylate (CID 118095664) is [(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl] pyrrolidine-1-carboxylate?
The canonical SMILES for [(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl] pyrrolidine-1-carboxylate is COC(=O)/C(C)=C/OC(=O)N1CCCC1.
What is the InChIKey of [(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl] pyrrolidine-1-carboxylate?
The InChIKey is VAXMBWYEOHELLR-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H15NO4/c1-8(9(12)14-2)7-15-10(13)11-5-3-4-6-11/h7H,3-6H2,1-2H3/b8-7+.
What are the key properties of [(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl] pyrrolidine-1-carboxylate?
[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl] pyrrolidine-1-carboxylate has a molecular weight of 213.23 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 118095664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).