benzyl 4-(3-amino-1-methoxy-1-oxopropan-2-yl)piperazine-1-carboxylate;dihydrochloride

C16H25Cl2N3O4 — CID 86675018

IUPACbenzyl 4-(3-amino-1-methoxy-1-oxopropan-2-yl)piperazine-1-carboxylate;dihydrochloride
SMILESCOC(=O)C(CN)N1CCN(C(=O)OCc2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C16H23N3O4.2ClH/c1-22-15(20)14(11-17)18-7-9-19(10-8-18)16(21)23-12-13-5-3-2-4-6-13;;/h2-6,14H,7-12,17H2,1H3;2*1H
InChIKeyZPIRCFJILDAAPW-UHFFFAOYSA-N
MW394.30 g/mol
LogP1.28
Rot. Bonds5

About benzyl 4-(3-amino-1-methoxy-1-oxopropan-2-yl)piperazine-1-carboxylate;dihydrochloride

benzyl 4-(3-amino-1-methoxy-1-oxopropan-2-yl)piperazine-1-carboxylate;dihydrochloride (PubChem CID 86675018) has the molecular formula C16H25Cl2N3O4 and a molecular weight of 394.30 g/mol. Its IUPAC name is benzyl 4-(3-amino-1-methoxy-1-oxopropan-2-yl)piperazine-1-carboxylate;dihydrochloride.

Molecular Properties

Compound Namebenzyl 4-(3-amino-1-methoxy-1-oxopropan-2-yl)piperazine-1-carboxylate;dihydrochloride
PubChem CID86675018
Molecular FormulaC16H25Cl2N3O4
Molecular Weight394.30 g/mol
Exact Mass393.12
IUPAC Namebenzyl 4-(3-amino-1-methoxy-1-oxopropan-2-yl)piperazine-1-carboxylate;dihydrochloride
SMILESCOC(=O)C(CN)N1CCN(C(=O)OCc2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C16H23N3O4.2ClH/c1-22-15(20)14(11-17)18-7-9-19(10-8-18)16(21)23-12-13-5-3-2-4-6-13;;/h2-6,14H,7-12,17H2,1H3;2*1H
InChIKeyZPIRCFJILDAAPW-UHFFFAOYSA-N
XLogP1.28
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
dibenzyl 4-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate
CID 174203438
benzyl aziridine-1-carboxylate;silane
CID 158496499
methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885
benzyl 4-[(1R)-3-methyl-2-oxo-1-phenylbutyl]piperazine-1-carboxylate
CID 59470746
benzyl 4-(3-oxopentan-2-yl)piperazine-1-carboxylate
CID 90862168
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 4-[(2R)-2-amino-3-methoxy-3-oxopropyl]piperidine-1-carboxylate
CID 155904176
benzyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 69162546
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
benzyl 4-(2-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 23077829

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-amino-1-methoxy-1-oxopropan-2-yl)piperazine-1-carboxylate;dihydrochloride?
The IUPAC name of benzyl 4-(3-amino-1-methoxy-1-oxopropan-2-yl)piperazine-1-carboxylate;dihydrochloride (CID 86675018) is benzyl 4-(3-amino-1-methoxy-1-oxopropan-2-yl)piperazine-1-carboxylate;dihydrochloride.
What is the SMILES notation for benzyl 4-(3-amino-1-methoxy-1-oxopropan-2-yl)piperazine-1-carboxylate;dihydrochloride?
The canonical SMILES for benzyl 4-(3-amino-1-methoxy-1-oxopropan-2-yl)piperazine-1-carboxylate;dihydrochloride is COC(=O)C(CN)N1CCN(C(=O)OCc2ccccc2)CC1.Cl.Cl.
What is the InChIKey of benzyl 4-(3-amino-1-methoxy-1-oxopropan-2-yl)piperazine-1-carboxylate;dihydrochloride?
The InChIKey is ZPIRCFJILDAAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4.2ClH/c1-22-15(20)14(11-17)18-7-9-19(10-8-18)16(21)23-12-13-5-3-2-4-6-13;;/h2-6,14H,7-12,17H2,1H3;2*1H.
What are the key properties of benzyl 4-(3-amino-1-methoxy-1-oxopropan-2-yl)piperazine-1-carboxylate;dihydrochloride?
benzyl 4-(3-amino-1-methoxy-1-oxopropan-2-yl)piperazine-1-carboxylate;dihydrochloride has a molecular weight of 394.30 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-amino-1-methoxy-1-oxopropan-2-yl)piperazine-1-carboxylate;dihydrochloride is sourced from PubChem (CID 86675018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).