methyl 2-[(2S)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-oxopiperazin-2-yl]acetate

C14H20N2O4 — CID 38870603

IUPACmethyl 2-[(2S)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCCN1C(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C14H20N2O4/c1-20-12(17)9-11-13(18)15-7-8-16(11)14(19)10-5-3-2-4-6-10/h2-3,10-11H,4-9H2,1H3,(H,15,18)/t10-,11+/m1/s1
InChIKeyJIIFFQXUIXSNBG-MNOVXSKESA-N
MW280.32 g/mol
LogP0.23
Rot. Bonds3

About methyl 2-[(2S)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-oxopiperazin-2-yl]acetate

methyl 2-[(2S)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 38870603) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 2-[(2S)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-oxopiperazin-2-yl]acetate
PubChem CID38870603
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namemethyl 2-[(2S)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCCN1C(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C14H20N2O4/c1-20-12(17)9-11-13(18)15-7-8-16(11)14(19)10-5-3-2-4-6-10/h2-3,10-11H,4-9H2,1H3,(H,15,18)/t10-,11+/m1/s1
InChIKeyJIIFFQXUIXSNBG-MNOVXSKESA-N
XLogP0.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-2-yl]acetate
CID 54899857
2-methoxyethyl 2-[3-oxo-1-(piperidine-4-carbonyl)piperazin-2-yl]acetate
CID 54794481
methyl 2-[1-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-3-oxopiperazin-2-yl]acetate
CID 43011898
tert-butyl 2-(2-methoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate
CID 2986153
methyl 2-[(2R)-1-(3,5-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 2431498
methyl 2-[3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetate
CID 656047
methyl 2-[1-(2,6-difluorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 3994011
decyl 2-[1-(cyclohexanecarbonyl)-3-oxopiperazin-2-yl]acetate
CID 17093877
2-methoxyethyl 2-[3-oxo-1-(piperidine-3-carbonyl)piperazin-2-yl]acetate
CID 54794823
methyl 2-[1-[2-(4-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 2919627
methyl 2-[1-[(2E,4E)-hexa-2,4-dienoyl]-3-oxopiperazin-2-yl]acetate
CID 43074138
methyl 2-[(2S)-1-[(2S)-2-(4-methylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate
CID 94182170

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-oxopiperazin-2-yl]acetate (CID 38870603) is methyl 2-[(2S)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-oxopiperazin-2-yl]acetate is COC(=O)C[C@H]1C(=O)NCCN1C(=O)[C@@H]1CC=CCC1.
What is the InChIKey of methyl 2-[(2S)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is JIIFFQXUIXSNBG-MNOVXSKESA-N. The full InChI is InChI=1S/C14H20N2O4/c1-20-12(17)9-11-13(18)15-7-8-16(11)14(19)10-5-3-2-4-6-10/h2-3,10-11H,4-9H2,1H3,(H,15,18)/t10-,11+/m1/s1.
What are the key properties of methyl 2-[(2S)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[(2S)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 280.32 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 38870603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).