methyl 4-[[2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate

C18H31N3O4 — CID 45205544

IUPACmethyl 4-[[2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CC1C(=O)NCCN1CC1CCCCC1
InChIInChI=1S/C18H31N3O4/c1-25-17(23)8-5-9-19-16(22)12-15-18(24)20-10-11-21(15)13-14-6-3-2-4-7-14/h14-15H,2-13H2,1H3,(H,19,22)(H,20,24)
InChIKeyDZEDEQVMDAIYEP-UHFFFAOYSA-N
MW353.46 g/mol
LogP0.83
Rot. Bonds8

About methyl 4-[[2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate

methyl 4-[[2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate (PubChem CID 45205544) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is methyl 4-[[2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate
PubChem CID45205544
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Namemethyl 4-[[2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CC1C(=O)NCCN1CC1CCCCC1
InChIInChI=1S/C18H31N3O4/c1-25-17(23)8-5-9-19-16(22)12-15-18(24)20-10-11-21(15)13-14-6-3-2-4-7-14/h14-15H,2-13H2,1H3,(H,19,22)(H,20,24)
InChIKeyDZEDEQVMDAIYEP-UHFFFAOYSA-N
XLogP0.83
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate (CID 45205544) is methyl 4-[[2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate is COC(=O)CCCNC(=O)CC1C(=O)NCCN1CC1CCCCC1.
What is the InChIKey of methyl 4-[[2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate?
The InChIKey is DZEDEQVMDAIYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O4/c1-25-17(23)8-5-9-19-16(22)12-15-18(24)20-10-11-21(15)13-14-6-3-2-4-7-14/h14-15H,2-13H2,1H3,(H,19,22)(H,20,24).
What are the key properties of methyl 4-[[2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate?
methyl 4-[[2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate has a molecular weight of 353.46 g/mol, XLogP of 0.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate is sourced from PubChem (CID 45205544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).