2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-4-oxo-2-(2-phenylethyl)-4-(2,2,2-trichloroethoxy)butanoyl]piperazin-1-ium-1,2-dicarboxylate

C31H38Cl3N2O7+ — CID 54372575

IUPAC2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-4-oxo-2-(2-phenylethyl)-4-(2,2,2-trichloroethoxy)butanoyl]piperazin-1-ium-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[N@+]1(C(=O)[C@H](CCc2ccccc2)CC(=O)OCC(Cl)(Cl)Cl)CCNCC1C(=O)OCc1ccccc1
InChIInChI=1S/C31H38Cl3N2O7/c1-30(2,3)43-29(40)36(17-16-35-19-25(36)28(39)41-20-23-12-8-5-9-13-23)27(38)24(15-14-22-10-6-4-7-11-22)18-26(37)42-21-31(32,33)34/h4-13,24-25,35H,14-21H2,1-3H3/q+1/t24-,25?,36-/m1/s1
InChIKeyLZVLYKRYKBRPIT-ACYYGYJOSA-N
MW657.01 g/mol
LogP5.53
Rot. Bonds10

About 2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-4-oxo-2-(2-phenylethyl)-4-(2,2,2-trichloroethoxy)butanoyl]piperazin-1-ium-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-4-oxo-2-(2-phenylethyl)-4-(2,2,2-trichloroethoxy)butanoyl]piperazin-1-ium-1,2-dicarboxylate (PubChem CID 54372575) has the molecular formula C31H38Cl3N2O7+ and a molecular weight of 657.01 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-4-oxo-2-(2-phenylethyl)-4-(2,2,2-trichloroethoxy)butanoyl]piperazin-1-ium-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-4-oxo-2-(2-phenylethyl)-4-(2,2,2-trichloroethoxy)butanoyl]piperazin-1-ium-1,2-dicarboxylate
PubChem CID54372575
Molecular FormulaC31H38Cl3N2O7+
Molecular Weight657.01 g/mol
Exact Mass655.17
IUPAC Name2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-4-oxo-2-(2-phenylethyl)-4-(2,2,2-trichloroethoxy)butanoyl]piperazin-1-ium-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[N@+]1(C(=O)[C@H](CCc2ccccc2)CC(=O)OCC(Cl)(Cl)Cl)CCNCC1C(=O)OCc1ccccc1
InChIInChI=1S/C31H38Cl3N2O7/c1-30(2,3)43-29(40)36(17-16-35-19-25(36)28(39)41-20-23-12-8-5-9-13-23)27(38)24(15-14-22-10-6-4-7-11-22)18-26(37)42-21-31(32,33)34/h4-13,24-25,35H,14-21H2,1-3H3/q+1/t24-,25?,36-/m1/s1
InChIKeyLZVLYKRYKBRPIT-ACYYGYJOSA-N
XLogP5.53
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.01
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-4-oxo-2-(2-phenylethyl)-4-(2,2,2-trichloroethoxy)butanoyl]piperazin-1-ium-1,2-dicarboxylate with MolForge

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Related Compounds

2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]decanoyl]piperazin-1-ium-1,2-dicarboxylate
CID 54340179
(1R)-1-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]dodecanoyl]-2-phenylmethoxycarbonylpiperazin-1-ium-1-carboxylic acid
CID 54409961
ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
4-O-benzyl 1-O-tert-butyl 1-aminopiperidin-1-ium-1,4-dicarboxylate
CID 91054392
[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylbutyl] cyclopentanecarboxylate
CID 67719134
1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate
CID 147082944
1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]diazinane-1,3-dicarboxylate
CID 10258353
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate
CID 67807458
2-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid
CID 163146300
1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-4-oxo-2-(2-phenylethyl)-4-(2,2,2-trichloroethoxy)butanoyl]piperazin-1-ium-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-4-oxo-2-(2-phenylethyl)-4-(2,2,2-trichloroethoxy)butanoyl]piperazin-1-ium-1,2-dicarboxylate (CID 54372575) is 2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-4-oxo-2-(2-phenylethyl)-4-(2,2,2-trichloroethoxy)butanoyl]piperazin-1-ium-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-4-oxo-2-(2-phenylethyl)-4-(2,2,2-trichloroethoxy)butanoyl]piperazin-1-ium-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-4-oxo-2-(2-phenylethyl)-4-(2,2,2-trichloroethoxy)butanoyl]piperazin-1-ium-1,2-dicarboxylate is CC(C)(C)OC(=O)[N@+]1(C(=O)[C@H](CCc2ccccc2)CC(=O)OCC(Cl)(Cl)Cl)CCNCC1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-4-oxo-2-(2-phenylethyl)-4-(2,2,2-trichloroethoxy)butanoyl]piperazin-1-ium-1,2-dicarboxylate?
The InChIKey is LZVLYKRYKBRPIT-ACYYGYJOSA-N. The full InChI is InChI=1S/C31H38Cl3N2O7/c1-30(2,3)43-29(40)36(17-16-35-19-25(36)28(39)41-20-23-12-8-5-9-13-23)27(38)24(15-14-22-10-6-4-7-11-22)18-26(37)42-21-31(32,33)34/h4-13,24-25,35H,14-21H2,1-3H3/q+1/t24-,25?,36-/m1/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-4-oxo-2-(2-phenylethyl)-4-(2,2,2-trichloroethoxy)butanoyl]piperazin-1-ium-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-4-oxo-2-(2-phenylethyl)-4-(2,2,2-trichloroethoxy)butanoyl]piperazin-1-ium-1,2-dicarboxylate has a molecular weight of 657.01 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-4-oxo-2-(2-phenylethyl)-4-(2,2,2-trichloroethoxy)butanoyl]piperazin-1-ium-1,2-dicarboxylate is sourced from PubChem (CID 54372575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).