ethyl (E)-4-(3,4-dimethylpyrrolidin-1-yl)but-2-enoate

C12H21NO2 — CID 80549043

IUPACethyl (E)-4-(3,4-dimethylpyrrolidin-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1CC(C)C(C)C1
InChIInChI=1S/C12H21NO2/c1-4-15-12(14)6-5-7-13-8-10(2)11(3)9-13/h5-6,10-11H,4,7-9H2,1-3H3/b6-5+
InChIKeyUDSTWEQMFSDDOE-AATRIKPKSA-N
MW211.30 g/mol
LogP1.69
Rot. Bonds4

About ethyl (E)-4-(3,4-dimethylpyrrolidin-1-yl)but-2-enoate

ethyl (E)-4-(3,4-dimethylpyrrolidin-1-yl)but-2-enoate (PubChem CID 80549043) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is ethyl (E)-4-(3,4-dimethylpyrrolidin-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(3,4-dimethylpyrrolidin-1-yl)but-2-enoate
PubChem CID80549043
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nameethyl (E)-4-(3,4-dimethylpyrrolidin-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1CC(C)C(C)C1
InChIInChI=1S/C12H21NO2/c1-4-15-12(14)6-5-7-13-8-10(2)11(3)9-13/h5-6,10-11H,4,7-9H2,1-3H3/b6-5+
InChIKeyUDSTWEQMFSDDOE-AATRIKPKSA-N
XLogP1.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.69
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

ethyl (E)-4-(4-amino-3-ethylpiperidin-1-yl)but-2-enoate
CID 81459281
ethyl (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoate
CID 80548894
ethyl (E)-4-(4,4-diethylpiperidin-1-yl)but-2-enoate
CID 80549192
ethyl (E)-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate
CID 80549499
ethyl (E)-4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)but-2-enoate
CID 80546228
ethyl (E)-4-(4-propan-2-ylazepan-1-yl)but-2-enoate
CID 80548987
ethyl (E)-4-(8-azaspiro[4.5]decan-8-yl)but-2-enoate
CID 80549264
ethyl (E)-4-(2-ethyl-5-methylpyrrolidin-1-yl)but-2-enoate
CID 83220261
ethyl (E)-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate
CID 80549488
ethyl (E)-4-(3-azaspiro[5.5]undecan-3-yl)but-2-enoate
CID 80549568
ethyl (E)-4-(1,4-oxazepan-4-yl)but-2-enoate
CID 80549639
ethyl (E)-4-(4-methyl-3-oxopiperazin-1-yl)but-2-enoate
CID 80549204

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(3,4-dimethylpyrrolidin-1-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(3,4-dimethylpyrrolidin-1-yl)but-2-enoate (CID 80549043) is ethyl (E)-4-(3,4-dimethylpyrrolidin-1-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(3,4-dimethylpyrrolidin-1-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(3,4-dimethylpyrrolidin-1-yl)but-2-enoate is CCOC(=O)/C=C/CN1CC(C)C(C)C1.
What is the InChIKey of ethyl (E)-4-(3,4-dimethylpyrrolidin-1-yl)but-2-enoate?
The InChIKey is UDSTWEQMFSDDOE-AATRIKPKSA-N. The full InChI is InChI=1S/C12H21NO2/c1-4-15-12(14)6-5-7-13-8-10(2)11(3)9-13/h5-6,10-11H,4,7-9H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-4-(3,4-dimethylpyrrolidin-1-yl)but-2-enoate?
ethyl (E)-4-(3,4-dimethylpyrrolidin-1-yl)but-2-enoate has a molecular weight of 211.30 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(3,4-dimethylpyrrolidin-1-yl)but-2-enoate is sourced from PubChem (CID 80549043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).