ethyl (E)-4-oxo-6-pyrrolidin-2-ylhex-2-enoate

C12H19NO3 — CID 177231180

IUPACethyl (E)-4-oxo-6-pyrrolidin-2-ylhex-2-enoate
SMILESCCOC(=O)/C=C/C(=O)CCC1CCCN1
InChIInChI=1S/C12H19NO3/c1-2-16-12(15)8-7-11(14)6-5-10-4-3-9-13-10/h7-8,10,13H,2-6,9H2,1H3/b8-7+
InChIKeyGXMSZERBWYVFBB-BQYQJAHWSA-N
MW225.29 g/mol
LogP1.21
Rot. Bonds6

About ethyl (E)-4-oxo-6-pyrrolidin-2-ylhex-2-enoate

ethyl (E)-4-oxo-6-pyrrolidin-2-ylhex-2-enoate (PubChem CID 177231180) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl (E)-4-oxo-6-pyrrolidin-2-ylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-oxo-6-pyrrolidin-2-ylhex-2-enoate
PubChem CID177231180
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nameethyl (E)-4-oxo-6-pyrrolidin-2-ylhex-2-enoate
SMILESCCOC(=O)/C=C/C(=O)CCC1CCCN1
InChIInChI=1S/C12H19NO3/c1-2-16-12(15)8-7-11(14)6-5-10-4-3-9-13-10/h7-8,10,13H,2-6,9H2,1H3/b8-7+
InChIKeyGXMSZERBWYVFBB-BQYQJAHWSA-N
XLogP1.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.21
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-piperidin-2-ylbut-2-enoate
CID 12070400
ethyl 4-oxohept-2-enoate
CID 71425644
ethyl pyrrolidin-2-ylmethyl carbonate
CID 79337609
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl 3-(2-piperidin-2-ylethylsulfanyl)propanoate
CID 134086079
ethyl (Z)-4-oxohex-2-enoate
CID 10725597
ethyl 3-cyclobutylprop-2-enoate
CID 54090850
ethyl 1-(3-piperidin-2-ylpropanoyl)piperidine-2-carboxylate
CID 62210746
ethyl 4-(3-piperidin-2-ylpropanoylamino)butanoate
CID 64576385
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl 2-(pyrrolidin-2-ylmethoxy)acetate
CID 106939447
N-butyl-N-methyl-3-piperidin-2-ylpropanamide
CID 62210320

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-oxo-6-pyrrolidin-2-ylhex-2-enoate?
The IUPAC name of ethyl (E)-4-oxo-6-pyrrolidin-2-ylhex-2-enoate (CID 177231180) is ethyl (E)-4-oxo-6-pyrrolidin-2-ylhex-2-enoate.
What is the SMILES notation for ethyl (E)-4-oxo-6-pyrrolidin-2-ylhex-2-enoate?
The canonical SMILES for ethyl (E)-4-oxo-6-pyrrolidin-2-ylhex-2-enoate is CCOC(=O)/C=C/C(=O)CCC1CCCN1.
What is the InChIKey of ethyl (E)-4-oxo-6-pyrrolidin-2-ylhex-2-enoate?
The InChIKey is GXMSZERBWYVFBB-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-16-12(15)8-7-11(14)6-5-10-4-3-9-13-10/h7-8,10,13H,2-6,9H2,1H3/b8-7+.
What are the key properties of ethyl (E)-4-oxo-6-pyrrolidin-2-ylhex-2-enoate?
ethyl (E)-4-oxo-6-pyrrolidin-2-ylhex-2-enoate has a molecular weight of 225.29 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-oxo-6-pyrrolidin-2-ylhex-2-enoate is sourced from PubChem (CID 177231180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).