tert-butyl 4-[2-(2-methoxyethoxy)acetyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-(2-methoxyethoxy)acetic acid

C28H54N4O11 — CID 159161449

IUPACtert-butyl 4-[2-(2-methoxyethoxy)acetyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-(2-methoxyethoxy)acetic acid
SMILESCC(C)(C)OC(=O)N1CCNCC1.COCCOCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.COCCOCC(=O)O
InChIInChI=1S/C14H26N2O5.C9H18N2O2.C5H10O4/c1-14(2,3)21-13(18)16-7-5-15(6-8-16)12(17)11-20-10-9-19-4;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-8-2-3-9-4-5(6)7/h5-11H2,1-4H3;10H,4-7H2,1-3H3;2-4H2,1H3,(H,6,7)
InChIKeyKKNLJNSRHJMPAC-UHFFFAOYSA-N
MW622.76 g/mol
LogP1.29
Rot. Bonds10

About tert-butyl 4-[2-(2-methoxyethoxy)acetyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-(2-methoxyethoxy)acetic acid

tert-butyl 4-[2-(2-methoxyethoxy)acetyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-(2-methoxyethoxy)acetic acid (PubChem CID 159161449) has the molecular formula C28H54N4O11 and a molecular weight of 622.76 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-methoxyethoxy)acetyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-(2-methoxyethoxy)acetic acid.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-methoxyethoxy)acetyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-(2-methoxyethoxy)acetic acid
PubChem CID159161449
Molecular FormulaC28H54N4O11
Molecular Weight622.76 g/mol
Exact Mass622.38
IUPAC Nametert-butyl 4-[2-(2-methoxyethoxy)acetyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-(2-methoxyethoxy)acetic acid
SMILESCC(C)(C)OC(=O)N1CCNCC1.COCCOCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.COCCOCC(=O)O
InChIInChI=1S/C14H26N2O5.C9H18N2O2.C5H10O4/c1-14(2,3)21-13(18)16-7-5-15(6-8-16)12(17)11-20-10-9-19-4;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-8-2-3-9-4-5(6)7/h5-11H2,1-4H3;10H,4-7H2,1-3H3;2-4H2,1H3,(H,6,7)
InChIKeyKKNLJNSRHJMPAC-UHFFFAOYSA-N
XLogP1.29
TPSA165.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.76
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-(2-methoxyethoxy)acetyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-(2-methoxyethoxy)acetic 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

2-[[2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
CID 17878854
1-(2-Ethoxyethyl)-4-methylpiperazine;2-(2-piperazin-1-ylethoxy)acetic acid
CID 53726573
2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[(2-Methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid
CID 89013662
2-[2-[Bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethoxy]acetic acid
CID 89409820
Tert-butyl 4-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethyl]piperazine-1-carboxylate
CID 89939762
bis[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl] oxalate
CID 90092449
2-[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]oxy-2-oxoacetic acid
CID 129074256
Tert-butyl 4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[2-(2-methoxyethoxy)ethoxy]acetic acid
CID 157922778
2-(4-acetylpiperazin-1-yl)-N-[2-(2-butoxyethoxy)ethyl]acetamide;[2-[2-(2-butoxyethoxy)ethylamino]-2-oxoethyl] acetate;2-[4-[2-[2-(2-butoxyethoxy)ethylamino]-2-oxoethyl]piperazin-1-yl]ethyl acetate
CID 157945955
tert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;2-[2-(2-methoxyethoxy)ethoxy]acetic acid
CID 159129406
tert-butyl N-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;methane;2-[2-(2-methoxyethoxy)ethoxy]acetic acid
CID 159442229
4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate;ethyl 2-methylmorpholine-2-carboxylate;methane
CID 159565564

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-methoxyethoxy)acetyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-(2-methoxyethoxy)acetic acid?
The IUPAC name of tert-butyl 4-[2-(2-methoxyethoxy)acetyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-(2-methoxyethoxy)acetic acid (CID 159161449) is tert-butyl 4-[2-(2-methoxyethoxy)acetyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-(2-methoxyethoxy)acetic acid.
What is the SMILES notation for tert-butyl 4-[2-(2-methoxyethoxy)acetyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-(2-methoxyethoxy)acetic acid?
The canonical SMILES for tert-butyl 4-[2-(2-methoxyethoxy)acetyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-(2-methoxyethoxy)acetic acid is CC(C)(C)OC(=O)N1CCNCC1.COCCOCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.COCCOCC(=O)O.
What is the InChIKey of tert-butyl 4-[2-(2-methoxyethoxy)acetyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-(2-methoxyethoxy)acetic acid?
The InChIKey is KKNLJNSRHJMPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O5.C9H18N2O2.C5H10O4/c1-14(2,3)21-13(18)16-7-5-15(6-8-16)12(17)11-20-10-9-19-4;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-8-2-3-9-4-5(6)7/h5-11H2,1-4H3;10H,4-7H2,1-3H3;2-4H2,1H3,(H,6,7).
What are the key properties of tert-butyl 4-[2-(2-methoxyethoxy)acetyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-(2-methoxyethoxy)acetic acid?
tert-butyl 4-[2-(2-methoxyethoxy)acetyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-(2-methoxyethoxy)acetic acid has a molecular weight of 622.76 g/mol, XLogP of 1.29, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-methoxyethoxy)acetyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-(2-methoxyethoxy)acetic acid is sourced from PubChem (CID 159161449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).