ethyl 4-(2-amino-3-diethoxyphosphorylpropanoyl)-2-methylpiperazine-1-carboxylate

C15H30N3O6P — CID 87472948

IUPACethyl 4-(2-amino-3-diethoxyphosphorylpropanoyl)-2-methylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(N)CP(=O)(OCC)OCC)CC1C
InChIInChI=1S/C15H30N3O6P/c1-5-22-15(20)18-9-8-17(10-12(18)4)14(19)13(16)11-25(21,23-6-2)24-7-3/h12-13H,5-11,16H2,1-4H3
InChIKeyBCKZDWFSGKAPRR-UHFFFAOYSA-N
MW379.39 g/mol
LogP1.27
Rot. Bonds8

About ethyl 4-(2-amino-3-diethoxyphosphorylpropanoyl)-2-methylpiperazine-1-carboxylate

ethyl 4-(2-amino-3-diethoxyphosphorylpropanoyl)-2-methylpiperazine-1-carboxylate (PubChem CID 87472948) has the molecular formula C15H30N3O6P and a molecular weight of 379.39 g/mol. Its IUPAC name is ethyl 4-(2-amino-3-diethoxyphosphorylpropanoyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-amino-3-diethoxyphosphorylpropanoyl)-2-methylpiperazine-1-carboxylate
PubChem CID87472948
Molecular FormulaC15H30N3O6P
Molecular Weight379.39 g/mol
Exact Mass379.19
IUPAC Nameethyl 4-(2-amino-3-diethoxyphosphorylpropanoyl)-2-methylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(N)CP(=O)(OCC)OCC)CC1C
InChIInChI=1S/C15H30N3O6P/c1-5-22-15(20)18-9-8-17(10-12(18)4)14(19)13(16)11-25(21,23-6-2)24-7-3/h12-13H,5-11,16H2,1-4H3
InChIKeyBCKZDWFSGKAPRR-UHFFFAOYSA-N
XLogP1.27
TPSA111.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 51.27
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

4-(2-amino-3-diethoxyphosphorylpropanoyl)piperazine-1-carboxylic acid
CID 134366859
ethyl 4-[(2S)-2-amino-4-diethoxyphosphorylbutanoyl]piperazine-1-carboxylate
CID 87456486
5-[4-[(2R)-2-amino-3-diethoxyphosphorylpropanoyl]piperazin-1-yl]pentanoic acid;hydrochloride
CID 174603531
ethyl (2R)-2-methylaziridine-1-carboxylate
CID 129364107
2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-hydroxypropan-1-one
CID 154650946
(2S)-2-amino-1-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-4-methylpentan-1-one
CID 119880328
2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one
CID 63634723
(2R,3R)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pentan-1-one
CID 124683706
(2R)-2-amino-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 104937377
ethyl 4-(2,4-diamino-4-oxobutanoyl)piperazine-1-carboxylate
CID 54916787
ethyl 2-methyl-4-phenylpiperazine-1-carboxylate
CID 110707926
diethyl 2,6-dimethylpiperazine-1,4-dicarboxylate
CID 121013120

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-3-diethoxyphosphorylpropanoyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-amino-3-diethoxyphosphorylpropanoyl)-2-methylpiperazine-1-carboxylate (CID 87472948) is ethyl 4-(2-amino-3-diethoxyphosphorylpropanoyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-amino-3-diethoxyphosphorylpropanoyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-amino-3-diethoxyphosphorylpropanoyl)-2-methylpiperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(N)CP(=O)(OCC)OCC)CC1C.
What is the InChIKey of ethyl 4-(2-amino-3-diethoxyphosphorylpropanoyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is BCKZDWFSGKAPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N3O6P/c1-5-22-15(20)18-9-8-17(10-12(18)4)14(19)13(16)11-25(21,23-6-2)24-7-3/h12-13H,5-11,16H2,1-4H3.
What are the key properties of ethyl 4-(2-amino-3-diethoxyphosphorylpropanoyl)-2-methylpiperazine-1-carboxylate?
ethyl 4-(2-amino-3-diethoxyphosphorylpropanoyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 379.39 g/mol, XLogP of 1.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-3-diethoxyphosphorylpropanoyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 87472948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).