methyl 2-[(2S)-1-[2-(benzylamino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

C16H21N3O4 — CID 8560174

IUPACmethyl 2-[(2S)-1-[2-(benzylamino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCCN1CC(=O)NCc1ccccc1
InChIInChI=1S/C16H21N3O4/c1-23-15(21)9-13-16(22)17-7-8-19(13)11-14(20)18-10-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,17,22)(H,18,20)/t13-/m0/s1
InChIKeyDFXOZVXIOYGYIT-ZDUSSCGKSA-N
MW319.36 g/mol
LogP-0.33
Rot. Bonds6

About methyl 2-[(2S)-1-[2-(benzylamino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

methyl 2-[(2S)-1-[2-(benzylamino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 8560174) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl 2-[(2S)-1-[2-(benzylamino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-[2-(benzylamino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
PubChem CID8560174
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Namemethyl 2-[(2S)-1-[2-(benzylamino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCCN1CC(=O)NCc1ccccc1
InChIInChI=1S/C16H21N3O4/c1-23-15(21)9-13-16(22)17-7-8-19(13)11-14(20)18-10-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,17,22)(H,18,20)/t13-/m0/s1
InChIKeyDFXOZVXIOYGYIT-ZDUSSCGKSA-N
XLogP-0.33
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2R)-3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetate
CID 34534079
methyl 2-[3-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-2-yl]acetate
CID 47010478
methyl 4-[[[2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetyl]amino]methyl]benzoate
CID 45205001
methyl 2-[(2S)-1-[2-(2-ethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8560991
methyl 2-[1-[2-(3-iodoanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 46820582
methyl 2-[(2R)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8561434
methyl 2-[(2R)-1-[(3-chlorophenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 29231928
methyl 2-[(2R)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 29231924
methyl 2-[(2R)-3-oxo-1-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl]piperazin-2-yl]acetate
CID 124823842
methyl 2-[1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 46820560
methyl 2-[(2S)-1-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8560905
methyl 2-[(2R)-1-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8562313

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-[2-(benzylamino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-1-[2-(benzylamino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (CID 8560174) is methyl 2-[(2S)-1-[2-(benzylamino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-1-[2-(benzylamino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-1-[2-(benzylamino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is COC(=O)C[C@H]1C(=O)NCCN1CC(=O)NCc1ccccc1.
What is the InChIKey of methyl 2-[(2S)-1-[2-(benzylamino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is DFXOZVXIOYGYIT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-23-15(21)9-13-16(22)17-7-8-19(13)11-14(20)18-10-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,17,22)(H,18,20)/t13-/m0/s1.
What are the key properties of methyl 2-[(2S)-1-[2-(benzylamino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[(2S)-1-[2-(benzylamino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 319.36 g/mol, XLogP of -0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-[2-(benzylamino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 8560174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).