benzyl 2-[4-[[(2R)-oxiran-2-yl]methyl]piperazin-1-yl]acetate

C16H22N2O3 — CID 167020418

IUPACbenzyl 2-[4-[[(2R)-oxiran-2-yl]methyl]piperazin-1-yl]acetate
SMILESO=C(CN1CCN(C[C@@H]2CO2)CC1)OCc1ccccc1
InChIInChI=1S/C16H22N2O3/c19-16(21-12-14-4-2-1-3-5-14)11-18-8-6-17(7-9-18)10-15-13-20-15/h1-5,15H,6-13H2/t15-/m1/s1
InChIKeyLOGCBNSYTWUKFA-OAHLLOKOSA-N
MW290.36 g/mol
LogP0.75
Rot. Bonds6

About benzyl 2-[4-[[(2R)-oxiran-2-yl]methyl]piperazin-1-yl]acetate

benzyl 2-[4-[[(2R)-oxiran-2-yl]methyl]piperazin-1-yl]acetate (PubChem CID 167020418) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is benzyl 2-[4-[[(2R)-oxiran-2-yl]methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-[[(2R)-oxiran-2-yl]methyl]piperazin-1-yl]acetate
PubChem CID167020418
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namebenzyl 2-[4-[[(2R)-oxiran-2-yl]methyl]piperazin-1-yl]acetate
SMILESO=C(CN1CCN(C[C@@H]2CO2)CC1)OCc1ccccc1
InChIInChI=1S/C16H22N2O3/c19-16(21-12-14-4-2-1-3-5-14)11-18-8-6-17(7-9-18)10-15-13-20-15/h1-5,15H,6-13H2/t15-/m1/s1
InChIKeyLOGCBNSYTWUKFA-OAHLLOKOSA-N
XLogP0.75
TPSA45.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
benzyl 2-(azetidin-1-yl)acetate
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benzyl 2-[4-(2-aminoacetyl)piperazin-1-yl]acetate
CID 67570184
2-[4-(2-oxo-2-phenylmethoxyethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 121480439
benzyl 2-(1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)acetate
CID 177188457
benzyl 2-[3-(hydroxymethyl)azetidin-1-yl]acetate
CID 121105844
methyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 118103309
benzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176761023
benzyl oxiran-2-ylmethyl carbonate
CID 88672245
2-[6-tert-butyl-4,7-bis(carboxymethyl)-10-(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 91369234
benzyl 2-[4-(6-oxo-1H-pyridazin-3-yl)piperazin-1-yl]acetate
CID 155095919
benzyl 2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 22971865

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[[(2R)-oxiran-2-yl]methyl]piperazin-1-yl]acetate?
The IUPAC name of benzyl 2-[4-[[(2R)-oxiran-2-yl]methyl]piperazin-1-yl]acetate (CID 167020418) is benzyl 2-[4-[[(2R)-oxiran-2-yl]methyl]piperazin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[4-[[(2R)-oxiran-2-yl]methyl]piperazin-1-yl]acetate?
The canonical SMILES for benzyl 2-[4-[[(2R)-oxiran-2-yl]methyl]piperazin-1-yl]acetate is O=C(CN1CCN(C[C@@H]2CO2)CC1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[4-[[(2R)-oxiran-2-yl]methyl]piperazin-1-yl]acetate?
The InChIKey is LOGCBNSYTWUKFA-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H22N2O3/c19-16(21-12-14-4-2-1-3-5-14)11-18-8-6-17(7-9-18)10-15-13-20-15/h1-5,15H,6-13H2/t15-/m1/s1.
What are the key properties of benzyl 2-[4-[[(2R)-oxiran-2-yl]methyl]piperazin-1-yl]acetate?
benzyl 2-[4-[[(2R)-oxiran-2-yl]methyl]piperazin-1-yl]acetate has a molecular weight of 290.36 g/mol, XLogP of 0.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[[(2R)-oxiran-2-yl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 167020418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).