ethyl (2S)-2-(4-ethylpiperazin-1-yl)pentanoate

C13H26N2O2 — CID 95628179

IUPACethyl (2S)-2-(4-ethylpiperazin-1-yl)pentanoate
SMILESCCC[C@@H](C(=O)OCC)N1CCN(CC)CC1
InChIInChI=1S/C13H26N2O2/c1-4-7-12(13(16)17-6-3)15-10-8-14(5-2)9-11-15/h12H,4-11H2,1-3H3/t12-/m0/s1
InChIKeyPSUHLBKQQLTSMH-LBPRGKRZSA-N
MW242.36 g/mol
LogP1.36
Rot. Bonds6

About ethyl (2S)-2-(4-ethylpiperazin-1-yl)pentanoate

ethyl (2S)-2-(4-ethylpiperazin-1-yl)pentanoate (PubChem CID 95628179) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is ethyl (2S)-2-(4-ethylpiperazin-1-yl)pentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-ethylpiperazin-1-yl)pentanoate
PubChem CID95628179
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Nameethyl (2S)-2-(4-ethylpiperazin-1-yl)pentanoate
SMILESCCC[C@@H](C(=O)OCC)N1CCN(CC)CC1
InChIInChI=1S/C13H26N2O2/c1-4-7-12(13(16)17-6-3)15-10-8-14(5-2)9-11-15/h12H,4-11H2,1-3H3/t12-/m0/s1
InChIKeyPSUHLBKQQLTSMH-LBPRGKRZSA-N
XLogP1.36
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-methylpiperidine-2-carboxylate
CID 566742
Ethyl 1,4-dimethylpiperazine-2-carboxylate
CID 2736419
Piperazinium, 4-(1-carboxy-2-methylpropyl)-1-ethyl-1-methyl-, iodide, ethyl ester
CID 3065843
Methyl 2-piperidinobutanoate
CID 11435364
Ethyl 1-butylpiperidine-2-carboxylate
CID 3021002
N-Cyanoethylpipecolinsaureethylester
CID 13667318
Methyl 2-morpholinobutanoate
CID 11286908
Ethyl 2-piperidinobutanoate
CID 15525951
Dimecolonium
CID 71520
1,6-Dimethylpipecolinic acid diethylamino-ethyl ester
CID 44719362
Dimethylaminoethyl 1,6-dimethylpipecolinate
CID 44719363
Dimethylamino ethyl valerate
CID 83042109

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-ethylpiperazin-1-yl)pentanoate?
The IUPAC name of ethyl (2S)-2-(4-ethylpiperazin-1-yl)pentanoate (CID 95628179) is ethyl (2S)-2-(4-ethylpiperazin-1-yl)pentanoate.
What is the SMILES notation for ethyl (2S)-2-(4-ethylpiperazin-1-yl)pentanoate?
The canonical SMILES for ethyl (2S)-2-(4-ethylpiperazin-1-yl)pentanoate is CCC[C@@H](C(=O)OCC)N1CCN(CC)CC1.
What is the InChIKey of ethyl (2S)-2-(4-ethylpiperazin-1-yl)pentanoate?
The InChIKey is PSUHLBKQQLTSMH-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-4-7-12(13(16)17-6-3)15-10-8-14(5-2)9-11-15/h12H,4-11H2,1-3H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-(4-ethylpiperazin-1-yl)pentanoate?
ethyl (2S)-2-(4-ethylpiperazin-1-yl)pentanoate has a molecular weight of 242.36 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-ethylpiperazin-1-yl)pentanoate is sourced from PubChem (CID 95628179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).