methyl (2E)-2-(2-ethyl-1-propan-2-ylpyrrolidin-3-ylidene)acetate

C12H21NO2 — CID 83848865

IUPACmethyl (2E)-2-(2-ethyl-1-propan-2-ylpyrrolidin-3-ylidene)acetate
SMILESCCC1/C(=C/C(=O)OC)CCN1C(C)C
InChIInChI=1S/C12H21NO2/c1-5-11-10(8-12(14)15-4)6-7-13(11)9(2)3/h8-9,11H,5-7H2,1-4H3/b10-8+
InChIKeyVJIAUJYDVQJNFP-CSKARUKUSA-N
MW211.31 g/mol
LogP1.98
Rot. Bonds3

About methyl (2E)-2-(2-ethyl-1-propan-2-ylpyrrolidin-3-ylidene)acetate

methyl (2E)-2-(2-ethyl-1-propan-2-ylpyrrolidin-3-ylidene)acetate (PubChem CID 83848865) has the molecular formula C12H21NO2 and a molecular weight of 211.31 g/mol. Its IUPAC name is methyl (2E)-2-(2-ethyl-1-propan-2-ylpyrrolidin-3-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-(2-ethyl-1-propan-2-ylpyrrolidin-3-ylidene)acetate
PubChem CID83848865
Molecular FormulaC12H21NO2
Molecular Weight211.31 g/mol
Exact Mass211.16
IUPAC Namemethyl (2E)-2-(2-ethyl-1-propan-2-ylpyrrolidin-3-ylidene)acetate
SMILESCCC1/C(=C/C(=O)OC)CCN1C(C)C
InChIInChI=1S/C12H21NO2/c1-5-11-10(8-12(14)15-4)6-7-13(11)9(2)3/h8-9,11H,5-7H2,1-4H3/b10-8+
InChIKeyVJIAUJYDVQJNFP-CSKARUKUSA-N
XLogP1.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E)-2-[1-methyl-2-(2-methylpropyl)pyrrolidin-3-ylidene]acetate
CID 83848866
methyl (2E)-2-(5-methyl-1-propan-2-ylpyrrolidin-3-ylidene)acetate
CID 83847795
methyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10466192
methyl (2E)-2-[1-methyl-3-(2,3,4,5-tetramethylphenyl)piperidin-4-ylidene]acetate
CID 59972003
prop-2-enyl (2R,3E,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 15016629
methyl (E)-3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]prop-2-enoate
CID 169177443
methyl (2E)-2-(2,4,4-trimethylcyclopentylidene)acetate
CID 178191203
methyl 2-(1-acetylpiperidin-4-ylidene)acetate
CID 130490640
methyl (2Z)-2-(1-methylpyrrolidin-2-ylidene)acetate
CID 74890594
1-ethyl-2-propan-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 59988898
methyl 2-(2-cyanocyclopentylidene)acetate
CID 70133524
methyl 2-(4-oxo-1,3-thiazolidin-2-ylidene)acetate
CID 599229

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(2-ethyl-1-propan-2-ylpyrrolidin-3-ylidene)acetate?
The IUPAC name of methyl (2E)-2-(2-ethyl-1-propan-2-ylpyrrolidin-3-ylidene)acetate (CID 83848865) is methyl (2E)-2-(2-ethyl-1-propan-2-ylpyrrolidin-3-ylidene)acetate.
What is the SMILES notation for methyl (2E)-2-(2-ethyl-1-propan-2-ylpyrrolidin-3-ylidene)acetate?
The canonical SMILES for methyl (2E)-2-(2-ethyl-1-propan-2-ylpyrrolidin-3-ylidene)acetate is CCC1/C(=C/C(=O)OC)CCN1C(C)C.
What is the InChIKey of methyl (2E)-2-(2-ethyl-1-propan-2-ylpyrrolidin-3-ylidene)acetate?
The InChIKey is VJIAUJYDVQJNFP-CSKARUKUSA-N. The full InChI is InChI=1S/C12H21NO2/c1-5-11-10(8-12(14)15-4)6-7-13(11)9(2)3/h8-9,11H,5-7H2,1-4H3/b10-8+.
What are the key properties of methyl (2E)-2-(2-ethyl-1-propan-2-ylpyrrolidin-3-ylidene)acetate?
methyl (2E)-2-(2-ethyl-1-propan-2-ylpyrrolidin-3-ylidene)acetate has a molecular weight of 211.31 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(2-ethyl-1-propan-2-ylpyrrolidin-3-ylidene)acetate is sourced from PubChem (CID 83848865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).