butyl (Z)-4-[(3R)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate

C21H32N2O6 — CID 98541935

IUPACbutyl (Z)-4-[(3R)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate
SMILESCCCCOC(=O)/C=C\C(=O)N1CCN(C(=O)/C=C/C(=O)OCCCC)[C@H](C)C1
InChIInChI=1S/C21H32N2O6/c1-4-6-14-28-20(26)10-8-18(24)22-12-13-23(17(3)16-22)19(25)9-11-21(27)29-15-7-5-2/h8-11,17H,4-7,12-16H2,1-3H3/b10-8-,11-9+/t17-/m1/s1
InChIKeyUUBOPQDETFLWIY-OBDAHMEPSA-N
MW408.50 g/mol
LogP1.84
Rot. Bonds10

About butyl (Z)-4-[(3R)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate

butyl (Z)-4-[(3R)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate (PubChem CID 98541935) has the molecular formula C21H32N2O6 and a molecular weight of 408.50 g/mol. Its IUPAC name is butyl (Z)-4-[(3R)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate.

Molecular Properties

Compound Namebutyl (Z)-4-[(3R)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate
PubChem CID98541935
Molecular FormulaC21H32N2O6
Molecular Weight408.50 g/mol
Exact Mass408.23
IUPAC Namebutyl (Z)-4-[(3R)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate
SMILESCCCCOC(=O)/C=C\C(=O)N1CCN(C(=O)/C=C/C(=O)OCCCC)[C@H](C)C1
InChIInChI=1S/C21H32N2O6/c1-4-6-14-28-20(26)10-8-18(24)22-12-13-23(17(3)16-22)19(25)9-11-21(27)29-15-7-5-2/h8-11,17H,4-7,12-16H2,1-3H3/b10-8-,11-9+/t17-/m1/s1
InChIKeyUUBOPQDETFLWIY-OBDAHMEPSA-N
XLogP1.84
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl (Z)-4-[(3R)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

butyl (Z)-4-[(2S,5S)-4-[(Z)-4-butoxy-4-oxobut-2-enoyl]-2,5-dimethylpiperazin-1-yl]-4-oxobut-2-enoate
CID 98541936
propyl (Z)-4-[(2S,5S)-2,5-dimethyl-4-[(Z)-4-oxo-4-propoxybut-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoate
CID 98541922
CID 57489595
CID 57489595
butyl (3R)-3-methyl-4-(2-methylbutanoyl)piperazine-1-carboxylate
CID 175748721
butane;dibutyl (Z)-but-2-enedioate;λ2-stannane
CID 173106858
butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate
CID 139958378
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
dibutyl (Z)-but-2-enedioate;ethane-1,2-diol
CID 175061979
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate
CID 54354439
1-O-butyl 4-O-(2-methoxyethyl) (Z)-but-2-enedioate
CID 87125961
diundecyl (Z)-but-2-enedioate
CID 5354455

Frequently Asked Questions

What is the IUPAC name of butyl (Z)-4-[(3R)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate?
The IUPAC name of butyl (Z)-4-[(3R)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate (CID 98541935) is butyl (Z)-4-[(3R)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate.
What is the SMILES notation for butyl (Z)-4-[(3R)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate?
The canonical SMILES for butyl (Z)-4-[(3R)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate is CCCCOC(=O)/C=C\C(=O)N1CCN(C(=O)/C=C/C(=O)OCCCC)[C@H](C)C1.
What is the InChIKey of butyl (Z)-4-[(3R)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate?
The InChIKey is UUBOPQDETFLWIY-OBDAHMEPSA-N. The full InChI is InChI=1S/C21H32N2O6/c1-4-6-14-28-20(26)10-8-18(24)22-12-13-23(17(3)16-22)19(25)9-11-21(27)29-15-7-5-2/h8-11,17H,4-7,12-16H2,1-3H3/b10-8-,11-9+/t17-/m1/s1.
What are the key properties of butyl (Z)-4-[(3R)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate?
butyl (Z)-4-[(3R)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate has a molecular weight of 408.50 g/mol, XLogP of 1.84, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (Z)-4-[(3R)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 98541935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).