tert-butyl (2S)-3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazine-1-carboxylate

C20H28N2O5 — CID 7425634

IUPACtert-butyl (2S)-3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(=O)[C@@H]1CC(=O)OCCCc1ccccc1
InChIInChI=1S/C20H28N2O5/c1-20(2,3)27-19(25)22-12-11-21-18(24)16(22)14-17(23)26-13-7-10-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3,(H,21,24)/t16-/m0/s1
InChIKeyGLSBTRLFVQUWNT-INIZCTEOSA-N
MW376.45 g/mol
LogP2.29
Rot. Bonds6

About tert-butyl (2S)-3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazine-1-carboxylate

tert-butyl (2S)-3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazine-1-carboxylate (PubChem CID 7425634) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is tert-butyl (2S)-3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazine-1-carboxylate
PubChem CID7425634
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Nametert-butyl (2S)-3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(=O)[C@@H]1CC(=O)OCCCc1ccccc1
InChIInChI=1S/C20H28N2O5/c1-20(2,3)27-19(25)22-12-11-21-18(24)16(22)14-17(23)26-13-7-10-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3,(H,21,24)/t16-/m0/s1
InChIKeyGLSBTRLFVQUWNT-INIZCTEOSA-N
XLogP2.29
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazine-1-carboxylate 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

3-phenylpropyl 2-[(2R)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 93083201
tert-butyl 3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carboxylate
CID 3161315
methyl 3-oxo-3-[3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazin-1-yl]propanoate
CID 43886925
tert-butyl 2-(2-methoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate
CID 2986153
2-phenylethyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 93083206
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazin-2-yl]acetic acid
CID 2756051
3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 42426956
3-phenylpropyl 2-[1-(2-acetamido-3-phenylprop-2-enoyl)-3-oxopiperazin-2-yl]acetate
CID 4947945
3-phenylpropyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4933920
3-phenylpropyl 5-oxo-5-[[3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carbothioyl]amino]pentanoate
CID 4923389
3-phenylpropyl 2-[1-[2-(2-ethoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17122760
dodecyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086481

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazine-1-carboxylate (CID 7425634) is tert-butyl (2S)-3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNC(=O)[C@@H]1CC(=O)OCCCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazine-1-carboxylate?
The InChIKey is GLSBTRLFVQUWNT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-20(2,3)27-19(25)22-12-11-21-18(24)16(22)14-17(23)26-13-7-10-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3,(H,21,24)/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazine-1-carboxylate?
tert-butyl (2S)-3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazine-1-carboxylate has a molecular weight of 376.45 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 7425634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).