ethyl 4-[(1-amino-1-oxobutan-2-yl)amino]piperidine-1-carboxylate

C12H23N3O3 — CID 62899266

IUPACethyl 4-[(1-amino-1-oxobutan-2-yl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(CC)C(N)=O)CC1
InChIInChI=1S/C12H23N3O3/c1-3-10(11(13)16)14-9-5-7-15(8-6-9)12(17)18-4-2/h9-10,14H,3-8H2,1-2H3,(H2,13,16)
InChIKeyCICBVCFVVUNFIW-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.46
Rot. Bonds5

About ethyl 4-[(1-amino-1-oxobutan-2-yl)amino]piperidine-1-carboxylate

ethyl 4-[(1-amino-1-oxobutan-2-yl)amino]piperidine-1-carboxylate (PubChem CID 62899266) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl 4-[(1-amino-1-oxobutan-2-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1-amino-1-oxobutan-2-yl)amino]piperidine-1-carboxylate
PubChem CID62899266
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Nameethyl 4-[(1-amino-1-oxobutan-2-yl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(CC)C(N)=O)CC1
InChIInChI=1S/C12H23N3O3/c1-3-10(11(13)16)14-9-5-7-15(8-6-9)12(17)18-4-2/h9-10,14H,3-8H2,1-2H3,(H2,13,16)
InChIKeyCICBVCFVVUNFIW-UHFFFAOYSA-N
XLogP0.46
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-ethoxycarbonylpiperidin-4-yl)amino]butanoic acid
CID 64667745
ethyl 4-[(3-amino-2-methyl-3-oxopropyl)amino]piperidine-1-carboxylate
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ethyl 4-[[(2S)-1-hydroxybutan-2-yl]amino]piperidine-1-carboxylate
CID 104980485
ethyl 4-(3-methylbutan-2-ylamino)piperidine-1-carboxylate
CID 43196751
ethyl 4-[[(2S)-2-aminobutanoyl]amino]piperidine-1-carboxylate
CID 79025288
ethyl 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]piperidine-1-carboxylate
CID 43086420
ethyl 4-[(3-hydroxy-3-methylbutan-2-yl)amino]piperidine-1-carboxylate
CID 65333122
ethyl 4-[[(1S)-1-cycloheptylethyl]amino]piperidine-1-carboxylate
CID 81390651
ethyl 4-(2-hydroxypropylamino)piperidine-1-carboxylate
CID 43776223
ethyl 4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]piperazine-1-carboxylate
CID 108989873
ethyl 4-(2,2-dimethylhydrazinyl)piperidine-1-carboxylate
CID 83003000
ethyl 4-[(4-carbamoylcyclohexyl)amino]piperidine-1-carboxylate
CID 43791646

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-amino-1-oxobutan-2-yl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(1-amino-1-oxobutan-2-yl)amino]piperidine-1-carboxylate (CID 62899266) is ethyl 4-[(1-amino-1-oxobutan-2-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(1-amino-1-oxobutan-2-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(1-amino-1-oxobutan-2-yl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(CC)C(N)=O)CC1.
What is the InChIKey of ethyl 4-[(1-amino-1-oxobutan-2-yl)amino]piperidine-1-carboxylate?
The InChIKey is CICBVCFVVUNFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-3-10(11(13)16)14-9-5-7-15(8-6-9)12(17)18-4-2/h9-10,14H,3-8H2,1-2H3,(H2,13,16).
What are the key properties of ethyl 4-[(1-amino-1-oxobutan-2-yl)amino]piperidine-1-carboxylate?
ethyl 4-[(1-amino-1-oxobutan-2-yl)amino]piperidine-1-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-amino-1-oxobutan-2-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 62899266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).