2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-enoic acid

C15H26N2O4 — CID 104933613

IUPAC2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-enoic acid
SMILESCCC(=CCN1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C15H26N2O4/c1-5-12(13(18)19)6-7-16-8-10-17(11-9-16)14(20)21-15(2,3)4/h6H,5,7-11H2,1-4H3,(H,18,19)
InChIKeyKMSNQVBYVTWKNH-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.96
Rot. Bonds4

About 2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-enoic acid

2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-enoic acid (PubChem CID 104933613) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-enoic acid
PubChem CID104933613
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-enoic acid
SMILESCCC(=CCN1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C15H26N2O4/c1-5-12(13(18)19)6-7-16-8-10-17(11-9-16)14(20)21-15(2,3)4/h6H,5,7-11H2,1-4H3,(H,18,19)
InChIKeyKMSNQVBYVTWKNH-UHFFFAOYSA-N
XLogP1.96
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(3-methoxycarbonylpent-2-enyl)-1,4-diazepane-1-carboxylate
CID 104933585
tert-butyl 4-ethylpiperazine-1-carboxylate;formic acid
CID 170976729
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate;oxalic acid
CID 134129754
tert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate
CID 124576249
tert-butyl 4-[(2E)-2-(oxiran-2-ylidene)ethyl]piperazine-1-carboxylate
CID 141339692
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-(methylsulfanylmethyl)piperazine-1-carboxylate
CID 68549391
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975
tert-butyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 53350324
tert-butyl 4-(2-hydroxy-2-methylbutyl)piperazine-1-carboxylate
CID 114518427

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-enoic acid (CID 104933613) is 2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-enoic acid is CCC(=CCN1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O.
What is the InChIKey of 2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-enoic acid?
The InChIKey is KMSNQVBYVTWKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-5-12(13(18)19)6-7-16-8-10-17(11-9-16)14(20)21-15(2,3)4/h6H,5,7-11H2,1-4H3,(H,18,19).
What are the key properties of 2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-enoic acid?
2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-enoic acid has a molecular weight of 298.38 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-enoic acid is sourced from PubChem (CID 104933613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).