2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl (Z)-3-aminobut-2-enoate

C15H21N3O4 — CID 70416273

IUPAC2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl (Z)-3-aminobut-2-enoate
SMILESC/C(N)=C/C(=O)OCCN1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C15H21N3O4/c1-12(16)11-14(19)22-10-8-17-4-6-18(7-5-17)15(20)13-3-2-9-21-13/h2-3,9,11H,4-8,10,16H2,1H3/b12-11-
InChIKeyJVYMXJHJQDWPNR-QXMHVHEDSA-N
MW307.35 g/mol
LogP0.44
Rot. Bonds5

About 2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl (Z)-3-aminobut-2-enoate

2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl (Z)-3-aminobut-2-enoate (PubChem CID 70416273) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl (Z)-3-aminobut-2-enoate.

Molecular Properties

Compound Name2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl (Z)-3-aminobut-2-enoate
PubChem CID70416273
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl (Z)-3-aminobut-2-enoate
SMILESC/C(N)=C/C(=O)OCCN1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C15H21N3O4/c1-12(16)11-14(19)22-10-8-17-4-6-18(7-5-17)15(20)13-3-2-9-21-13/h2-3,9,11H,4-8,10,16H2,1H3/b12-11-
InChIKeyJVYMXJHJQDWPNR-QXMHVHEDSA-N
XLogP0.44
TPSA89.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(furan-2-carbonyl)piperazin-1-yl]butan-2-one
CID 82131455
furan-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 113073228
3-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(4-methylphenyl)propan-1-one
CID 86799659
1-[4-(2-aminoethyl)piperazin-1-yl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 108518065
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 78789988
furan-2-yl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94897133
3-(4-benzylpiperazin-1-yl)propyl (Z)-3-aminobut-2-enoate
CID 102015940
3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethoxy]-2-methylpyran-4-one
CID 162657390
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 43251904
[4-(3-ethyl-3-methylpentyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 71096247
furan-2-yl-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 21026314
N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]furan-2-carboxamide
CID 4051467

Frequently Asked Questions

What is the IUPAC name of 2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl (Z)-3-aminobut-2-enoate?
The IUPAC name of 2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl (Z)-3-aminobut-2-enoate (CID 70416273) is 2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl (Z)-3-aminobut-2-enoate.
What is the SMILES notation for 2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl (Z)-3-aminobut-2-enoate?
The canonical SMILES for 2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl (Z)-3-aminobut-2-enoate is C/C(N)=C/C(=O)OCCN1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl (Z)-3-aminobut-2-enoate?
The InChIKey is JVYMXJHJQDWPNR-QXMHVHEDSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-12(16)11-14(19)22-10-8-17-4-6-18(7-5-17)15(20)13-3-2-9-21-13/h2-3,9,11H,4-8,10,16H2,1H3/b12-11-.
What are the key properties of 2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl (Z)-3-aminobut-2-enoate?
2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl (Z)-3-aminobut-2-enoate has a molecular weight of 307.35 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl (Z)-3-aminobut-2-enoate is sourced from PubChem (CID 70416273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).