ethyl 4-[2-[butan-2-yl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate

C14H27N3O5S — CID 113148689

IUPACethyl 4-[2-[butan-2-yl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(C(C)CC)S(C)(=O)=O)CC1
InChIInChI=1S/C14H27N3O5S/c1-5-12(3)17(23(4,20)21)11-13(18)15-7-9-16(10-8-15)14(19)22-6-2/h12H,5-11H2,1-4H3
InChIKeyOWIFYLKEJZDKSC-UHFFFAOYSA-N
MW349.45 g/mol
LogP0.35
Rot. Bonds6

About ethyl 4-[2-[butan-2-yl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[butan-2-yl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate (PubChem CID 113148689) has the molecular formula C14H27N3O5S and a molecular weight of 349.45 g/mol. Its IUPAC name is ethyl 4-[2-[butan-2-yl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[butan-2-yl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate
PubChem CID113148689
Molecular FormulaC14H27N3O5S
Molecular Weight349.45 g/mol
Exact Mass349.17
IUPAC Nameethyl 4-[2-[butan-2-yl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(C(C)CC)S(C)(=O)=O)CC1
InChIInChI=1S/C14H27N3O5S/c1-5-12(3)17(23(4,20)21)11-13(18)15-7-9-16(10-8-15)14(19)22-6-2/h12H,5-11H2,1-4H3
InChIKeyOWIFYLKEJZDKSC-UHFFFAOYSA-N
XLogP0.35
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-[butan-2-yl(methylsulfonyl)amino]acetyl]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-[N-cyclohexyl-N-(methylsulfonyl)glycyl]-1-piperazinecarboxylate
CID 1090900
Ethyl 4-(methylsulfonyl)piperazinecarboxylate
CID 773522
1-Ethoxycarbonyl-4-(3-mesyloxypropyl)piperazine
CID 14772795
Butyl 4-(methylsulfonyl)piperazine-1-carboxylate
CID 67764604
3-Formyl-4-methanesulfonyl-piperazine-1-carboxylic acid tert-butyl ester
CID 86619267
4-Methylsulfonyl-1-propan-2-ylpiperazin-2-one
CID 89868264
Tert-butyl 3,5-dimethyl-4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate
CID 118295643
(3R,5S)-tert-butyl 3,5-dimethyl-4-(3-((methylsulfonyl)oxy)propyl)piperazine-1-carboxylate
CID 121470864
tert-butyl (3R)-3,5-dimethyl-4-(3-methylsulfonyloxypropyl)piperazine-1-carboxylate
CID 134562320
Propyl 4-methylsulfonylpiperazine-1-carboxylate
CID 142778175
Methyl 4-methylsulfonyl-3-oxopiperazine-1-carboxylate
CID 152489211
3-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]propyl methanesulfonate
CID 163510902

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[butan-2-yl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[butan-2-yl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate (CID 113148689) is ethyl 4-[2-[butan-2-yl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[butan-2-yl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[butan-2-yl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(C(C)CC)S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 4-[2-[butan-2-yl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate?
The InChIKey is OWIFYLKEJZDKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O5S/c1-5-12(3)17(23(4,20)21)11-13(18)15-7-9-16(10-8-15)14(19)22-6-2/h12H,5-11H2,1-4H3.
What are the key properties of ethyl 4-[2-[butan-2-yl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[butan-2-yl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate has a molecular weight of 349.45 g/mol, XLogP of 0.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[butan-2-yl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 113148689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).