benzyl 4-(3-oxopentan-2-yl)piperazine-1-carboxylate

C17H24N2O3 — CID 90862168

IUPACbenzyl 4-(3-oxopentan-2-yl)piperazine-1-carboxylate
SMILESCCC(=O)C(C)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C17H24N2O3/c1-3-16(20)14(2)18-9-11-19(12-10-18)17(21)22-13-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3
InChIKeyKGKMDZIBPGXQLQ-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.31
Rot. Bonds5

About benzyl 4-(3-oxopentan-2-yl)piperazine-1-carboxylate

benzyl 4-(3-oxopentan-2-yl)piperazine-1-carboxylate (PubChem CID 90862168) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is benzyl 4-(3-oxopentan-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(3-oxopentan-2-yl)piperazine-1-carboxylate
PubChem CID90862168
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Namebenzyl 4-(3-oxopentan-2-yl)piperazine-1-carboxylate
SMILESCCC(=O)C(C)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C17H24N2O3/c1-3-16(20)14(2)18-9-11-19(12-10-18)17(21)22-13-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3
InChIKeyKGKMDZIBPGXQLQ-UHFFFAOYSA-N
XLogP2.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-aminopropyl)piperazine-1-carboxylate
CID 69162546
benzyl 4-propanethioylpiperazine-1-carboxylate
CID 123985918
benzyl 4-[(1R)-3-methyl-2-oxo-1-phenylbutyl]piperazine-1-carboxylate
CID 59470746
benzyl 4-(2,3-dihydroxypropyl)piperazine-1-carboxylate
CID 166610780
benzyl 4-(3-amino-1-methoxy-1-oxopropan-2-yl)piperazine-1-carboxylate;dihydrochloride
CID 86675018
benzyl piperidine-1-carboxylate
CID 158057698
ethyl 4-[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl]piperazine-1-carboxylate
CID 9431113
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
benzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate
CID 126554184

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-oxopentan-2-yl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(3-oxopentan-2-yl)piperazine-1-carboxylate (CID 90862168) is benzyl 4-(3-oxopentan-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(3-oxopentan-2-yl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(3-oxopentan-2-yl)piperazine-1-carboxylate is CCC(=O)C(C)N1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-(3-oxopentan-2-yl)piperazine-1-carboxylate?
The InChIKey is KGKMDZIBPGXQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-3-16(20)14(2)18-9-11-19(12-10-18)17(21)22-13-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3.
What are the key properties of benzyl 4-(3-oxopentan-2-yl)piperazine-1-carboxylate?
benzyl 4-(3-oxopentan-2-yl)piperazine-1-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-oxopentan-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 90862168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).