ethyl 4-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-(oxomethylidene)piperazine-1-carboxylate

C16H27N3O5 — CID 87454499

IUPACethyl 4-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-(oxomethylidene)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(N)CCC(=O)OC(C)(C)C)C(=C=O)C1
InChIInChI=1S/C16H27N3O5/c1-5-23-15(22)18-8-9-19(12(10-18)11-20)13(17)6-7-14(21)24-16(2,3)4/h13H,5-10,17H2,1-4H3
InChIKeyCARNRJQSAWMMKC-UHFFFAOYSA-N
MW341.41 g/mol
LogP0.88
Rot. Bonds5

About ethyl 4-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-(oxomethylidene)piperazine-1-carboxylate

ethyl 4-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-(oxomethylidene)piperazine-1-carboxylate (PubChem CID 87454499) has the molecular formula C16H27N3O5 and a molecular weight of 341.41 g/mol. Its IUPAC name is ethyl 4-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-(oxomethylidene)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-(oxomethylidene)piperazine-1-carboxylate
PubChem CID87454499
Molecular FormulaC16H27N3O5
Molecular Weight341.41 g/mol
Exact Mass341.20
IUPAC Nameethyl 4-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-(oxomethylidene)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(N)CCC(=O)OC(C)(C)C)C(=C=O)C1
InChIInChI=1S/C16H27N3O5/c1-5-23-15(22)18-8-9-19(12(10-18)11-20)13(17)6-7-14(21)24-16(2,3)4/h13H,5-10,17H2,1-4H3
InChIKeyCARNRJQSAWMMKC-UHFFFAOYSA-N
XLogP0.88
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-(oxomethylidene)piperazine-1-carboxylate 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

ethyl 4-[(2S)-2-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 70793923
ethyl 4-[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-3-ethylpiperazine-1-carboxylate
CID 66651561
tert-butyl (4R)-4-aminopentanoate
CID 58781983
ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(6-phenylpyridine-2-carbonyl)amino]pentanoyl]piperazine-1-carboxylate
CID 66651722
4-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]piperazine-1-carboxylic acid
CID 141217962
tert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate
CID 23000690
ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate
CID 71305475
tert-butyl 4,5-diaminopentanoate
CID 54288904
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
tert-butyl 4-(2-ethoxy-2-oxoethyl)-3-methylidenepiperidine-1-carboxylate
CID 11087287
tert-butyl 3-(1-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 24730216
tert-butyl (3Z)-3-(1-ethoxy-1-oxopropan-2-ylidene)piperidine-1-carboxylate
CID 59342422

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-(oxomethylidene)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-(oxomethylidene)piperazine-1-carboxylate (CID 87454499) is ethyl 4-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-(oxomethylidene)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-(oxomethylidene)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-(oxomethylidene)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(N)CCC(=O)OC(C)(C)C)C(=C=O)C1.
What is the InChIKey of ethyl 4-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-(oxomethylidene)piperazine-1-carboxylate?
The InChIKey is CARNRJQSAWMMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O5/c1-5-23-15(22)18-8-9-19(12(10-18)11-20)13(17)6-7-14(21)24-16(2,3)4/h13H,5-10,17H2,1-4H3.
What are the key properties of ethyl 4-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-(oxomethylidene)piperazine-1-carboxylate?
ethyl 4-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-(oxomethylidene)piperazine-1-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-(oxomethylidene)piperazine-1-carboxylate is sourced from PubChem (CID 87454499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).