benzyl 4-(oxetan-3-ylmethyl)-3-oxopiperazine-1-carboxylate

C16H20N2O4 — CID 177125116

IUPACbenzyl 4-(oxetan-3-ylmethyl)-3-oxopiperazine-1-carboxylate
SMILESO=C1CN(C(=O)OCc2ccccc2)CCN1CC1COC1
InChIInChI=1S/C16H20N2O4/c19-15-9-18(7-6-17(15)8-14-10-21-11-14)16(20)22-12-13-4-2-1-3-5-13/h1-5,14H,6-12H2
InChIKeyQWBSMJHNKNDKPJ-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.11
Rot. Bonds4

About benzyl 4-(oxetan-3-ylmethyl)-3-oxopiperazine-1-carboxylate

benzyl 4-(oxetan-3-ylmethyl)-3-oxopiperazine-1-carboxylate (PubChem CID 177125116) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is benzyl 4-(oxetan-3-ylmethyl)-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(oxetan-3-ylmethyl)-3-oxopiperazine-1-carboxylate
PubChem CID177125116
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namebenzyl 4-(oxetan-3-ylmethyl)-3-oxopiperazine-1-carboxylate
SMILESO=C1CN(C(=O)OCc2ccccc2)CCN1CC1COC1
InChIInChI=1S/C16H20N2O4/c19-15-9-18(7-6-17(15)8-14-10-21-11-14)16(20)22-12-13-4-2-1-3-5-13/h1-5,14H,6-12H2
InChIKeyQWBSMJHNKNDKPJ-UHFFFAOYSA-N
XLogP1.11
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-(2-cyanoethyl)-3-oxopiperazine-1-carboxylate
CID 71304134
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(oxolan-3-ylmethyl)piperazine-1-carboxylate
CID 71858020
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 3-oxo-4-phenyl-1,4-diazepane-1-carboxylate
CID 110873869
benzyl 4-[(2-oxo-4H-1,3-oxazin-3-yl)methyl]piperidine-1-carboxylate
CID 162374875
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (6R,7R)-6,7-dihydroxy-1,4-oxazocane-4-carboxylate
CID 122547436
benzyl 4-(oxiran-2-yl)piperidine-1-carboxylate;ethane
CID 145307834
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl piperidine-1-carboxylate
CID 158057698
benzyl (1R,5S)-7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396085

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(oxetan-3-ylmethyl)-3-oxopiperazine-1-carboxylate?
The IUPAC name of benzyl 4-(oxetan-3-ylmethyl)-3-oxopiperazine-1-carboxylate (CID 177125116) is benzyl 4-(oxetan-3-ylmethyl)-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(oxetan-3-ylmethyl)-3-oxopiperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(oxetan-3-ylmethyl)-3-oxopiperazine-1-carboxylate is O=C1CN(C(=O)OCc2ccccc2)CCN1CC1COC1.
What is the InChIKey of benzyl 4-(oxetan-3-ylmethyl)-3-oxopiperazine-1-carboxylate?
The InChIKey is QWBSMJHNKNDKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c19-15-9-18(7-6-17(15)8-14-10-21-11-14)16(20)22-12-13-4-2-1-3-5-13/h1-5,14H,6-12H2.
What are the key properties of benzyl 4-(oxetan-3-ylmethyl)-3-oxopiperazine-1-carboxylate?
benzyl 4-(oxetan-3-ylmethyl)-3-oxopiperazine-1-carboxylate has a molecular weight of 304.35 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(oxetan-3-ylmethyl)-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 177125116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).