methyl 4-[[2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate

C16H29N3O4 — CID 45219299

IUPACmethyl 4-[[2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CC1C(=O)NCCN1CC(C)(C)C
InChIInChI=1S/C16H29N3O4/c1-16(2,3)11-19-9-8-18-15(22)12(19)10-13(20)17-7-5-6-14(21)23-4/h12H,5-11H2,1-4H3,(H,17,20)(H,18,22)
InChIKeyDCWRWKYBJCCMKY-UHFFFAOYSA-N
MW327.43 g/mol
LogP0.29
Rot. Bonds7

About methyl 4-[[2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate

methyl 4-[[2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate (PubChem CID 45219299) has the molecular formula C16H29N3O4 and a molecular weight of 327.43 g/mol. Its IUPAC name is methyl 4-[[2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate
PubChem CID45219299
Molecular FormulaC16H29N3O4
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Namemethyl 4-[[2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CC1C(=O)NCCN1CC(C)(C)C
InChIInChI=1S/C16H29N3O4/c1-16(2,3)11-19-9-8-18-15(22)12(19)10-13(20)17-7-5-6-14(21)23-4/h12H,5-11H2,1-4H3,(H,17,20)(H,18,22)
InChIKeyDCWRWKYBJCCMKY-UHFFFAOYSA-N
XLogP0.29
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate
CID 4935497
Ethyl 4-oxo-4-(3-oxopiperazin-1-yl)butanoate
CID 2133505
Methyl {1-[(ethylamino)carbonyl]-3-oxopiperazin-2-yl}acetate
CID 2954797
Tert-butyl 3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carboxylate
CID 3161315
Methyl 2-(3,6-dioxopiperazin-2-yl)acetate
CID 21738762
methyl N-{[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]acetyl}-N-methylglycinate
CID 16191667
Tert-butyl 2-(2-methoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate
CID 2986153
methyl 2-[(2S)-3,6-dioxopiperazin-2-yl]acetate
CID 53808487
(1-Neopentyl-3-oxo-2-piperazinyl)acetic acid
CID 2997175
Ethyl 2-(3,6-dioxopiperazin-2-yl)acetate
CID 355561
methyl 2-[(2R)-3,6-dioxopiperazin-2-yl]acetate
CID 57348447
Methyl 2-(3-oxo-1-propanoylpiperazin-2-yl)acetate
CID 2959122

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate (CID 45219299) is methyl 4-[[2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate is COC(=O)CCCNC(=O)CC1C(=O)NCCN1CC(C)(C)C.
What is the InChIKey of methyl 4-[[2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate?
The InChIKey is DCWRWKYBJCCMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O4/c1-16(2,3)11-19-9-8-18-15(22)12(19)10-13(20)17-7-5-6-14(21)23-4/h12H,5-11H2,1-4H3,(H,17,20)(H,18,22).
What are the key properties of methyl 4-[[2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate?
methyl 4-[[2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate has a molecular weight of 327.43 g/mol, XLogP of 0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate is sourced from PubChem (CID 45219299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).