ethyl 4-[(2S)-2-amino-2-(2-diethoxyphosphorylphenyl)acetyl]piperazine-1-carboxylate

C19H30N3O6P — CID 87458948

IUPACethyl 4-[(2S)-2-amino-2-(2-diethoxyphosphorylphenyl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H](N)c2ccccc2P(=O)(OCC)OCC)CC1
InChIInChI=1S/C19H30N3O6P/c1-4-26-19(24)22-13-11-21(12-14-22)18(23)17(20)15-9-7-8-10-16(15)29(25,27-5-2)28-6-3/h7-10,17H,4-6,11-14,20H2,1-3H3/t17-/m0/s1
InChIKeyAAFXFDKXGLYIQX-KRWDZBQOSA-N
MW427.44 g/mol
LogP1.88
Rot. Bonds8

About ethyl 4-[(2S)-2-amino-2-(2-diethoxyphosphorylphenyl)acetyl]piperazine-1-carboxylate

ethyl 4-[(2S)-2-amino-2-(2-diethoxyphosphorylphenyl)acetyl]piperazine-1-carboxylate (PubChem CID 87458948) has the molecular formula C19H30N3O6P and a molecular weight of 427.44 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-amino-2-(2-diethoxyphosphorylphenyl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-amino-2-(2-diethoxyphosphorylphenyl)acetyl]piperazine-1-carboxylate
PubChem CID87458948
Molecular FormulaC19H30N3O6P
Molecular Weight427.44 g/mol
Exact Mass427.19
IUPAC Nameethyl 4-[(2S)-2-amino-2-(2-diethoxyphosphorylphenyl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H](N)c2ccccc2P(=O)(OCC)OCC)CC1
InChIInChI=1S/C19H30N3O6P/c1-4-26-19(24)22-13-11-21(12-14-22)18(23)17(20)15-9-7-8-10-16(15)29(25,27-5-2)28-6-3/h7-10,17H,4-6,11-14,20H2,1-3H3/t17-/m0/s1
InChIKeyAAFXFDKXGLYIQX-KRWDZBQOSA-N
XLogP1.88
TPSA111.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-amino-2-thiophen-2-ylacetyl)piperazine-1-carboxylate
CID 115286815
ethyl 4-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperazine-1-carboxylate
CID 97124771
ethyl 4-[(2S)-2-benzamidopropanoyl]piperazine-1-carboxylate
CID 2667430
ethyl 4-[(2S)-2-amino-4-diethoxyphosphorylbutanoyl]piperazine-1-carboxylate
CID 87456486
ethyl 4-[2-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 107877242
ethyl 4-[2-(2-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate
CID 22307253
ethyl 4-[2-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazine-1-carboxylate
CID 87455469
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
ethyl 4-[(2S)-2-amino-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
CID 66856329
ethyl 4-[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]piperazine-1-carboxylate
CID 9431131
butyl 4-[2-(2-diethoxyphosphorylphenyl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]acetyl]piperazine-1-carboxylate
CID 87472084
ethyl 4-[2-(2-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 110887601

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-amino-2-(2-diethoxyphosphorylphenyl)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-amino-2-(2-diethoxyphosphorylphenyl)acetyl]piperazine-1-carboxylate (CID 87458948) is ethyl 4-[(2S)-2-amino-2-(2-diethoxyphosphorylphenyl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-amino-2-(2-diethoxyphosphorylphenyl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-amino-2-(2-diethoxyphosphorylphenyl)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@@H](N)c2ccccc2P(=O)(OCC)OCC)CC1.
What is the InChIKey of ethyl 4-[(2S)-2-amino-2-(2-diethoxyphosphorylphenyl)acetyl]piperazine-1-carboxylate?
The InChIKey is AAFXFDKXGLYIQX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H30N3O6P/c1-4-26-19(24)22-13-11-21(12-14-22)18(23)17(20)15-9-7-8-10-16(15)29(25,27-5-2)28-6-3/h7-10,17H,4-6,11-14,20H2,1-3H3/t17-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-amino-2-(2-diethoxyphosphorylphenyl)acetyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-2-amino-2-(2-diethoxyphosphorylphenyl)acetyl]piperazine-1-carboxylate has a molecular weight of 427.44 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-amino-2-(2-diethoxyphosphorylphenyl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 87458948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).