methyl (2S)-2-[(3R)-3-benzyl-5-oxopiperazin-1-yl]hexanoate

C18H26N2O3 — CID 57025518

IUPACmethyl (2S)-2-[(3R)-3-benzyl-5-oxopiperazin-1-yl]hexanoate
SMILESCCCC[C@@H](C(=O)OC)N1CC(=O)N[C@H](Cc2ccccc2)C1
InChIInChI=1S/C18H26N2O3/c1-3-4-10-16(18(22)23-2)20-12-15(19-17(21)13-20)11-14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-13H2,1-2H3,(H,19,21)/t15-,16+/m1/s1
InChIKeyDHGNMQQJTJKNEU-CVEARBPZSA-N
MW318.42 g/mol
LogP1.76
Rot. Bonds7

About methyl (2S)-2-[(3R)-3-benzyl-5-oxopiperazin-1-yl]hexanoate

methyl (2S)-2-[(3R)-3-benzyl-5-oxopiperazin-1-yl]hexanoate (PubChem CID 57025518) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is methyl (2S)-2-[(3R)-3-benzyl-5-oxopiperazin-1-yl]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3R)-3-benzyl-5-oxopiperazin-1-yl]hexanoate
PubChem CID57025518
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Namemethyl (2S)-2-[(3R)-3-benzyl-5-oxopiperazin-1-yl]hexanoate
SMILESCCCC[C@@H](C(=O)OC)N1CC(=O)N[C@H](Cc2ccccc2)C1
InChIInChI=1S/C18H26N2O3/c1-3-4-10-16(18(22)23-2)20-12-15(19-17(21)13-20)11-14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-13H2,1-2H3,(H,19,21)/t15-,16+/m1/s1
InChIKeyDHGNMQQJTJKNEU-CVEARBPZSA-N
XLogP1.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3R)-3-benzyl-5-oxopiperazin-1-yl]hexanoate?
The IUPAC name of methyl (2S)-2-[(3R)-3-benzyl-5-oxopiperazin-1-yl]hexanoate (CID 57025518) is methyl (2S)-2-[(3R)-3-benzyl-5-oxopiperazin-1-yl]hexanoate.
What is the SMILES notation for methyl (2S)-2-[(3R)-3-benzyl-5-oxopiperazin-1-yl]hexanoate?
The canonical SMILES for methyl (2S)-2-[(3R)-3-benzyl-5-oxopiperazin-1-yl]hexanoate is CCCC[C@@H](C(=O)OC)N1CC(=O)N[C@H](Cc2ccccc2)C1.
What is the InChIKey of methyl (2S)-2-[(3R)-3-benzyl-5-oxopiperazin-1-yl]hexanoate?
The InChIKey is DHGNMQQJTJKNEU-CVEARBPZSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-3-4-10-16(18(22)23-2)20-12-15(19-17(21)13-20)11-14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-13H2,1-2H3,(H,19,21)/t15-,16+/m1/s1.
What are the key properties of methyl (2S)-2-[(3R)-3-benzyl-5-oxopiperazin-1-yl]hexanoate?
methyl (2S)-2-[(3R)-3-benzyl-5-oxopiperazin-1-yl]hexanoate has a molecular weight of 318.42 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3R)-3-benzyl-5-oxopiperazin-1-yl]hexanoate is sourced from PubChem (CID 57025518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).