benzyl 4-[(1R)-3-methyl-2-oxo-1-phenylbutyl]piperazine-1-carboxylate

C23H28N2O3 — CID 59470746

IUPACbenzyl 4-[(1R)-3-methyl-2-oxo-1-phenylbutyl]piperazine-1-carboxylate
SMILESCC(C)C(=O)[C@@H](c1ccccc1)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C23H28N2O3/c1-18(2)22(26)21(20-11-7-4-8-12-20)24-13-15-25(16-14-24)23(27)28-17-19-9-5-3-6-10-19/h3-12,18,21H,13-17H2,1-2H3/t21-/m1/s1
InChIKeyBCBJKYXHHLRDDK-OAQYLSRUSA-N
MW380.49 g/mol
LogP3.91
Rot. Bonds6

About benzyl 4-[(1R)-3-methyl-2-oxo-1-phenylbutyl]piperazine-1-carboxylate

benzyl 4-[(1R)-3-methyl-2-oxo-1-phenylbutyl]piperazine-1-carboxylate (PubChem CID 59470746) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is benzyl 4-[(1R)-3-methyl-2-oxo-1-phenylbutyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(1R)-3-methyl-2-oxo-1-phenylbutyl]piperazine-1-carboxylate
PubChem CID59470746
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Namebenzyl 4-[(1R)-3-methyl-2-oxo-1-phenylbutyl]piperazine-1-carboxylate
SMILESCC(C)C(=O)[C@@H](c1ccccc1)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C23H28N2O3/c1-18(2)22(26)21(20-11-7-4-8-12-20)24-13-15-25(16-14-24)23(27)28-17-19-9-5-3-6-10-19/h3-12,18,21H,13-17H2,1-2H3/t21-/m1/s1
InChIKeyBCBJKYXHHLRDDK-OAQYLSRUSA-N
XLogP3.91
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 54056276
benzyl aziridine-1-carboxylate;silane
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CID 90862168
benzyl 4-(3-amino-1-methoxy-1-oxopropan-2-yl)piperazine-1-carboxylate;dihydrochloride
CID 86675018
benzyl 2-(4-methylpiperazin-1-yl)-2-phenylacetate
CID 66648860
benzyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 69162546
benzyl 4-[3-(2-fluorophenyl)-2-methylpropanoyl]piperazine-1-carboxylate
CID 110352237
benzyl piperidine-1-carboxylate
CID 158057698
3-(1-phenylethylamino)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 132594137
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
benzyl 4-(2-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 23077829
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(1R)-3-methyl-2-oxo-1-phenylbutyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[(1R)-3-methyl-2-oxo-1-phenylbutyl]piperazine-1-carboxylate (CID 59470746) is benzyl 4-[(1R)-3-methyl-2-oxo-1-phenylbutyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(1R)-3-methyl-2-oxo-1-phenylbutyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[(1R)-3-methyl-2-oxo-1-phenylbutyl]piperazine-1-carboxylate is CC(C)C(=O)[C@@H](c1ccccc1)N1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[(1R)-3-methyl-2-oxo-1-phenylbutyl]piperazine-1-carboxylate?
The InChIKey is BCBJKYXHHLRDDK-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-18(2)22(26)21(20-11-7-4-8-12-20)24-13-15-25(16-14-24)23(27)28-17-19-9-5-3-6-10-19/h3-12,18,21H,13-17H2,1-2H3/t21-/m1/s1.
What are the key properties of benzyl 4-[(1R)-3-methyl-2-oxo-1-phenylbutyl]piperazine-1-carboxylate?
benzyl 4-[(1R)-3-methyl-2-oxo-1-phenylbutyl]piperazine-1-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(1R)-3-methyl-2-oxo-1-phenylbutyl]piperazine-1-carboxylate is sourced from PubChem (CID 59470746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).