1-O-benzyl 1-O'-tert-butyl 4-[4-oxo-4-(phenylmethoxyamino)butanoyl]piperazin-1-ium-1,1-dicarboxylate

C28H36N3O7+ — CID 57132458

IUPAC1-O-benzyl 1-O'-tert-butyl 4-[4-oxo-4-(phenylmethoxyamino)butanoyl]piperazin-1-ium-1,1-dicarboxylate
SMILESCC(C)(C)OC(=O)[N+]1(C(=O)OCc2ccccc2)CCN(C(=O)CCC(=O)NOCc2ccccc2)CC1
InChIInChI=1S/C28H35N3O7/c1-28(2,3)38-27(35)31(26(34)36-20-22-10-6-4-7-11-22)18-16-30(17-19-31)25(33)15-14-24(32)29-37-21-23-12-8-5-9-13-23/h4-13H,14-21H2,1-3H3/p+1
InChIKeyUFSZEKQVVCKZQK-UHFFFAOYSA-O
MW526.61 g/mol
LogP3.95
Rot. Bonds8

About 1-O-benzyl 1-O'-tert-butyl 4-[4-oxo-4-(phenylmethoxyamino)butanoyl]piperazin-1-ium-1,1-dicarboxylate

1-O-benzyl 1-O'-tert-butyl 4-[4-oxo-4-(phenylmethoxyamino)butanoyl]piperazin-1-ium-1,1-dicarboxylate (PubChem CID 57132458) has the molecular formula C28H36N3O7+ and a molecular weight of 526.61 g/mol. Its IUPAC name is 1-O-benzyl 1-O'-tert-butyl 4-[4-oxo-4-(phenylmethoxyamino)butanoyl]piperazin-1-ium-1,1-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 1-O'-tert-butyl 4-[4-oxo-4-(phenylmethoxyamino)butanoyl]piperazin-1-ium-1,1-dicarboxylate
PubChem CID57132458
Molecular FormulaC28H36N3O7+
Molecular Weight526.61 g/mol
Exact Mass526.25
IUPAC Name1-O-benzyl 1-O'-tert-butyl 4-[4-oxo-4-(phenylmethoxyamino)butanoyl]piperazin-1-ium-1,1-dicarboxylate
SMILESCC(C)(C)OC(=O)[N+]1(C(=O)OCc2ccccc2)CCN(C(=O)CCC(=O)NOCc2ccccc2)CC1
InChIInChI=1S/C28H35N3O7/c1-28(2,3)38-27(35)31(26(34)36-20-22-10-6-4-7-11-22)18-16-30(17-19-31)25(33)15-14-24(32)29-37-21-23-12-8-5-9-13-23/h4-13H,14-21H2,1-3H3/p+1
InChIKeyUFSZEKQVVCKZQK-UHFFFAOYSA-O
XLogP3.95
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-O-benzyl 1-O'-tert-butyl 4-[4-oxo-4-(phenylmethoxyamino)butanoyl]piperazin-1-ium-1,1-dicarboxylate 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

tert-butyl 3-[3-oxo-3-(phenylmethoxyamino)propyl]azetidine-1-carboxylate
CID 163275168
benzyl 4-(2-aminoacetyl)piperazine-1-carboxylate;benzyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate
CID 159098359
tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate
CID 9227591
tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118541021
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate
CID 86717224
tert-butyl N-[7-oxo-7-(phenylmethoxyamino)heptyl]carbamate
CID 59535553
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentan-2-yl]carbamoylamino]pentanedioate
CID 169158850
tert-butyl (2R)-2-(phenylmethoxycarbamoyl)azetidine-1-carboxylate
CID 87540100
1-[4-oxo-4-(phenylmethoxyamino)butanoyl]-2-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 22071928
tert-butyl 2-(phenylmethoxycarbamoyl)piperidine-1-carboxylate
CID 60596105
tert-butyl N-[2-oxo-2-[[2-oxo-2-(phenylmethoxyamino)ethyl]amino]ethyl]carbamate
CID 10382434
8-[4-[2-[4-(dimethylamino)phenyl]acetyl]piperazin-1-yl]-8-oxo-N-phenylmethoxyoctanamide
CID 57439169

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 1-O'-tert-butyl 4-[4-oxo-4-(phenylmethoxyamino)butanoyl]piperazin-1-ium-1,1-dicarboxylate?
The IUPAC name of 1-O-benzyl 1-O'-tert-butyl 4-[4-oxo-4-(phenylmethoxyamino)butanoyl]piperazin-1-ium-1,1-dicarboxylate (CID 57132458) is 1-O-benzyl 1-O'-tert-butyl 4-[4-oxo-4-(phenylmethoxyamino)butanoyl]piperazin-1-ium-1,1-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 1-O'-tert-butyl 4-[4-oxo-4-(phenylmethoxyamino)butanoyl]piperazin-1-ium-1,1-dicarboxylate?
The canonical SMILES for 1-O-benzyl 1-O'-tert-butyl 4-[4-oxo-4-(phenylmethoxyamino)butanoyl]piperazin-1-ium-1,1-dicarboxylate is CC(C)(C)OC(=O)[N+]1(C(=O)OCc2ccccc2)CCN(C(=O)CCC(=O)NOCc2ccccc2)CC1.
What is the InChIKey of 1-O-benzyl 1-O'-tert-butyl 4-[4-oxo-4-(phenylmethoxyamino)butanoyl]piperazin-1-ium-1,1-dicarboxylate?
The InChIKey is UFSZEKQVVCKZQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H35N3O7/c1-28(2,3)38-27(35)31(26(34)36-20-22-10-6-4-7-11-22)18-16-30(17-19-31)25(33)15-14-24(32)29-37-21-23-12-8-5-9-13-23/h4-13H,14-21H2,1-3H3/p+1.
What are the key properties of 1-O-benzyl 1-O'-tert-butyl 4-[4-oxo-4-(phenylmethoxyamino)butanoyl]piperazin-1-ium-1,1-dicarboxylate?
1-O-benzyl 1-O'-tert-butyl 4-[4-oxo-4-(phenylmethoxyamino)butanoyl]piperazin-1-ium-1,1-dicarboxylate has a molecular weight of 526.61 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 1-O'-tert-butyl 4-[4-oxo-4-(phenylmethoxyamino)butanoyl]piperazin-1-ium-1,1-dicarboxylate is sourced from PubChem (CID 57132458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).