ethyl 4-(2-amino-4-cyanobutanoyl)piperazine-1-carboxylate

C12H20N4O3 — CID 67443707

IUPACethyl 4-(2-amino-4-cyanobutanoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(N)CCC#N)CC1
InChIInChI=1S/C12H20N4O3/c1-2-19-12(18)16-8-6-15(7-9-16)11(17)10(14)4-3-5-13/h10H,2-4,6-9,14H2,1H3
InChIKeyKRTUDQWESDILTC-UHFFFAOYSA-N
MW268.32 g/mol
LogP-0.08
Rot. Bonds4

About ethyl 4-(2-amino-4-cyanobutanoyl)piperazine-1-carboxylate

ethyl 4-(2-amino-4-cyanobutanoyl)piperazine-1-carboxylate (PubChem CID 67443707) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is ethyl 4-(2-amino-4-cyanobutanoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-amino-4-cyanobutanoyl)piperazine-1-carboxylate
PubChem CID67443707
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Nameethyl 4-(2-amino-4-cyanobutanoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(N)CCC#N)CC1
InChIInChI=1S/C12H20N4O3/c1-2-19-12(18)16-8-6-15(7-9-16)11(17)10(14)4-3-5-13/h10H,2-4,6-9,14H2,1H3
InChIKeyKRTUDQWESDILTC-UHFFFAOYSA-N
XLogP-0.08
TPSA99.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(2,4-diamino-4-oxobutanoyl)piperazine-1-carboxylate
CID 54916787
ethyl 4-(2-cyanopentanoyl)piperazine-1-carboxylate
CID 107876931
ethyl 4-[(2S)-2-amino-4-diethoxyphosphorylbutanoyl]piperazine-1-carboxylate
CID 87456486
ethyl (2S)-2-amino-4-cyanobutanoate;hydrochloride
CID 131858881
methyl 4-[(2S)-2-aminopentanoyl]piperazine-1-carboxylate
CID 93469912
ethyl 4-[(2S)-2-amino-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
CID 66856329
ethyl 4-(2-amino-3-methylpentanoyl)piperazine-1-carboxylate
CID 61041155
butyl 4-(2-amino-4-methoxybutanoyl)piperazine-1-carboxylate
CID 68599877
ethyl 4-(3-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 62670367
2-amino-1-[4-(2-methylpropanoyl)piperazin-1-yl]hexan-1-one
CID 54870104
ethyl 4-[2-(methylamino)propanoyl]piperazine-1-carboxylate
CID 60718933
butyl 4-[(2S)-2-aminobutanoyl]piperazine-1-carboxylate
CID 66713008

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-4-cyanobutanoyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-amino-4-cyanobutanoyl)piperazine-1-carboxylate (CID 67443707) is ethyl 4-(2-amino-4-cyanobutanoyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-amino-4-cyanobutanoyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-amino-4-cyanobutanoyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(N)CCC#N)CC1.
What is the InChIKey of ethyl 4-(2-amino-4-cyanobutanoyl)piperazine-1-carboxylate?
The InChIKey is KRTUDQWESDILTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-2-19-12(18)16-8-6-15(7-9-16)11(17)10(14)4-3-5-13/h10H,2-4,6-9,14H2,1H3.
What are the key properties of ethyl 4-(2-amino-4-cyanobutanoyl)piperazine-1-carboxylate?
ethyl 4-(2-amino-4-cyanobutanoyl)piperazine-1-carboxylate has a molecular weight of 268.32 g/mol, XLogP of -0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-4-cyanobutanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 67443707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).