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

C15H30N3O6P — CID 87456486

IUPACethyl 4-[(2S)-2-amino-4-diethoxyphosphorylbutanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H](N)CCP(=O)(OCC)OCC)CC1
InChIInChI=1S/C15H30N3O6P/c1-4-22-15(20)18-10-8-17(9-11-18)14(19)13(16)7-12-25(21,23-5-2)24-6-3/h13H,4-12,16H2,1-3H3/t13-/m0/s1
InChIKeyWOHKFNSREBNOKJ-ZDUSSCGKSA-N
MW379.39 g/mol
LogP1.27
Rot. Bonds9

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

ethyl 4-[(2S)-2-amino-4-diethoxyphosphorylbutanoyl]piperazine-1-carboxylate (PubChem CID 87456486) has the molecular formula C15H30N3O6P and a molecular weight of 379.39 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-amino-4-diethoxyphosphorylbutanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-amino-4-diethoxyphosphorylbutanoyl]piperazine-1-carboxylate
PubChem CID87456486
Molecular FormulaC15H30N3O6P
Molecular Weight379.39 g/mol
Exact Mass379.19
IUPAC Nameethyl 4-[(2S)-2-amino-4-diethoxyphosphorylbutanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H](N)CCP(=O)(OCC)OCC)CC1
InChIInChI=1S/C15H30N3O6P/c1-4-22-15(20)18-10-8-17(9-11-18)14(19)13(16)7-12-25(21,23-5-2)24-6-3/h13H,4-12,16H2,1-3H3/t13-/m0/s1
InChIKeyWOHKFNSREBNOKJ-ZDUSSCGKSA-N
XLogP1.27
TPSA111.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
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-(2-amino-4-cyanobutanoyl)piperazine-1-carboxylate
CID 67443707
ethyl 4-(2,4-diamino-4-oxobutanoyl)piperazine-1-carboxylate
CID 54916787
ethyl 4-(2-amino-3-diethoxyphosphorylpropanoyl)-2-methylpiperazine-1-carboxylate
CID 87472948
methyl 4-[(2S)-2-aminopentanoyl]piperazine-1-carboxylate
CID 93469912
butyl 4-(2-amino-4-methoxybutanoyl)piperazine-1-carboxylate
CID 68599877
diethyl 2-(2-diethoxyphosphorylethyl)propanedioate
CID 174999001
ethyl 4-(2-amino-3-methylpentanoyl)piperazine-1-carboxylate
CID 61041155
ethyl 4-[(2S)-2-amino-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
CID 66856329
ethyl 4-(3-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 62670367
5-[4-[(2R)-2-amino-3-diethoxyphosphorylpropanoyl]piperazin-1-yl]pentanoic acid;hydrochloride
CID 174603531
2-amino-3-[4-(diethoxyphosphorylmethyl)phenyl]-1-piperazin-1-ylpropan-1-one
CID 174618701

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-amino-4-diethoxyphosphorylbutanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-amino-4-diethoxyphosphorylbutanoyl]piperazine-1-carboxylate (CID 87456486) is ethyl 4-[(2S)-2-amino-4-diethoxyphosphorylbutanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-amino-4-diethoxyphosphorylbutanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-amino-4-diethoxyphosphorylbutanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@@H](N)CCP(=O)(OCC)OCC)CC1.
What is the InChIKey of ethyl 4-[(2S)-2-amino-4-diethoxyphosphorylbutanoyl]piperazine-1-carboxylate?
The InChIKey is WOHKFNSREBNOKJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H30N3O6P/c1-4-22-15(20)18-10-8-17(9-11-18)14(19)13(16)7-12-25(21,23-5-2)24-6-3/h13H,4-12,16H2,1-3H3/t13-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-amino-4-diethoxyphosphorylbutanoyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-2-amino-4-diethoxyphosphorylbutanoyl]piperazine-1-carboxylate has a molecular weight of 379.39 g/mol, XLogP of 1.27, 9 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-4-diethoxyphosphorylbutanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 87456486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).