ethyl (E)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]but-2-enoate

C11H19NO3 — CID 80549696

IUPACethyl (E)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]but-2-enoate
SMILESCCOC(=O)/C=C/CN1CCCC1CO
InChIInChI=1S/C11H19NO3/c1-2-15-11(14)6-4-8-12-7-3-5-10(12)9-13/h4,6,10,13H,2-3,5,7-9H2,1H3/b6-4+
InChIKeyWUANVBQFWNNFQD-GQCTYLIASA-N
MW213.28 g/mol
LogP0.56
Rot. Bonds5

About ethyl (E)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]but-2-enoate

ethyl (E)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]but-2-enoate (PubChem CID 80549696) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is ethyl (E)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]but-2-enoate
PubChem CID80549696
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nameethyl (E)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]but-2-enoate
SMILESCCOC(=O)/C=C/CN1CCCC1CO
InChIInChI=1S/C11H19NO3/c1-2-15-11(14)6-4-8-12-7-3-5-10(12)9-13/h4,6,10,13H,2-3,5,7-9H2,1H3/b6-4+
InChIKeyWUANVBQFWNNFQD-GQCTYLIASA-N
XLogP0.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoate
CID 80549116
[(2S)-1-[(E)-pent-2-enyl]pyrrolidin-2-yl]methanol
CID 102119727
(1-but-2-enylpyrrolidin-2-yl)methanol
CID 76932279
4-(2-ethylpyrrolidin-1-yl)but-2-enoic acid
CID 76940947
ethyl (E)-4-(4-propan-2-ylazepan-1-yl)but-2-enoate
CID 80548987
ethyl (E)-4-(2-ethyl-5-methylpyrrolidin-1-yl)but-2-enoate
CID 83220261
ethyl (E)-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate
CID 80549499
ethyl (E)-4-(3,4-dimethylpyrrolidin-1-yl)but-2-enoate
CID 80549043
ethyl (E)-4-(3-carbamoylmorpholin-4-yl)but-2-enoate
CID 83095427
1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylic acid
CID 80549154
N,N-diethyl-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 62733674
ethyl (E)-4-(4-amino-3-ethylpiperidin-1-yl)but-2-enoate
CID 81459281

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]but-2-enoate?
The IUPAC name of ethyl (E)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]but-2-enoate (CID 80549696) is ethyl (E)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]but-2-enoate is CCOC(=O)/C=C/CN1CCCC1CO.
What is the InChIKey of ethyl (E)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]but-2-enoate?
The InChIKey is WUANVBQFWNNFQD-GQCTYLIASA-N. The full InChI is InChI=1S/C11H19NO3/c1-2-15-11(14)6-4-8-12-7-3-5-10(12)9-13/h4,6,10,13H,2-3,5,7-9H2,1H3/b6-4+.
What are the key properties of ethyl (E)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]but-2-enoate?
ethyl (E)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]but-2-enoate has a molecular weight of 213.28 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]but-2-enoate is sourced from PubChem (CID 80549696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).