benzyl 4-[(2R)-2,6-dihydroxy-6-methyl-4-oxoheptanoyl]piperazine-1-carboxylate

C20H28N2O6 — CID 58010886

IUPACbenzyl 4-[(2R)-2,6-dihydroxy-6-methyl-4-oxoheptanoyl]piperazine-1-carboxylate
SMILESCC(C)(O)CC(=O)C[C@@H](O)C(=O)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H28N2O6/c1-20(2,27)13-16(23)12-17(24)18(25)21-8-10-22(11-9-21)19(26)28-14-15-6-4-3-5-7-15/h3-7,17,24,27H,8-14H2,1-2H3/t17-/m1/s1
InChIKeyXXRPSTHUEOXDCJ-QGZVFWFLSA-N
MW392.45 g/mol
LogP0.95
Rot. Bonds7

About benzyl 4-[(2R)-2,6-dihydroxy-6-methyl-4-oxoheptanoyl]piperazine-1-carboxylate

benzyl 4-[(2R)-2,6-dihydroxy-6-methyl-4-oxoheptanoyl]piperazine-1-carboxylate (PubChem CID 58010886) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is benzyl 4-[(2R)-2,6-dihydroxy-6-methyl-4-oxoheptanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(2R)-2,6-dihydroxy-6-methyl-4-oxoheptanoyl]piperazine-1-carboxylate
PubChem CID58010886
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Namebenzyl 4-[(2R)-2,6-dihydroxy-6-methyl-4-oxoheptanoyl]piperazine-1-carboxylate
SMILESCC(C)(O)CC(=O)C[C@@H](O)C(=O)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H28N2O6/c1-20(2,27)13-16(23)12-17(24)18(25)21-8-10-22(11-9-21)19(26)28-14-15-6-4-3-5-7-15/h3-7,17,24,27H,8-14H2,1-2H3/t17-/m1/s1
InChIKeyXXRPSTHUEOXDCJ-QGZVFWFLSA-N
XLogP0.95
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(2-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 23077829
benzyl 4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate
CID 122428094
benzyl 4-(2,2-dimethylpropyl)piperazine-1-carboxylate
CID 110290734
benzyl 4-(2,4,4-trifluoro-3-oxobutanoyl)piperazine-1-carboxylate
CID 23014453
2-methyl-2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)propanoic acid
CID 167730556
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 69162546
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 4-propanethioylpiperazine-1-carboxylate
CID 123985918
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2R)-2,6-dihydroxy-6-methyl-4-oxoheptanoyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[(2R)-2,6-dihydroxy-6-methyl-4-oxoheptanoyl]piperazine-1-carboxylate (CID 58010886) is benzyl 4-[(2R)-2,6-dihydroxy-6-methyl-4-oxoheptanoyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(2R)-2,6-dihydroxy-6-methyl-4-oxoheptanoyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[(2R)-2,6-dihydroxy-6-methyl-4-oxoheptanoyl]piperazine-1-carboxylate is CC(C)(O)CC(=O)C[C@@H](O)C(=O)N1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[(2R)-2,6-dihydroxy-6-methyl-4-oxoheptanoyl]piperazine-1-carboxylate?
The InChIKey is XXRPSTHUEOXDCJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-20(2,27)13-16(23)12-17(24)18(25)21-8-10-22(11-9-21)19(26)28-14-15-6-4-3-5-7-15/h3-7,17,24,27H,8-14H2,1-2H3/t17-/m1/s1.
What are the key properties of benzyl 4-[(2R)-2,6-dihydroxy-6-methyl-4-oxoheptanoyl]piperazine-1-carboxylate?
benzyl 4-[(2R)-2,6-dihydroxy-6-methyl-4-oxoheptanoyl]piperazine-1-carboxylate has a molecular weight of 392.45 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(2R)-2,6-dihydroxy-6-methyl-4-oxoheptanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 58010886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).