methyl 5-[4-(2-oxoheptyl)piperazin-1-yl]pentanoate

C17H32N2O3 — CID 71385593

IUPACmethyl 5-[4-(2-oxoheptyl)piperazin-1-yl]pentanoate
SMILESCCCCCC(=O)CN1CCN(CCCCC(=O)OC)CC1
InChIInChI=1S/C17H32N2O3/c1-3-4-5-8-16(20)15-19-13-11-18(12-14-19)10-7-6-9-17(21)22-2/h3-15H2,1-2H3
InChIKeyJOUXDDSXAJZKPA-UHFFFAOYSA-N
MW312.45 g/mol
LogP2.10
Rot. Bonds11

About methyl 5-[4-(2-oxoheptyl)piperazin-1-yl]pentanoate

methyl 5-[4-(2-oxoheptyl)piperazin-1-yl]pentanoate (PubChem CID 71385593) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is methyl 5-[4-(2-oxoheptyl)piperazin-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[4-(2-oxoheptyl)piperazin-1-yl]pentanoate
PubChem CID71385593
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Namemethyl 5-[4-(2-oxoheptyl)piperazin-1-yl]pentanoate
SMILESCCCCCC(=O)CN1CCN(CCCCC(=O)OC)CC1
InChIInChI=1S/C17H32N2O3/c1-3-4-5-8-16(20)15-19-13-11-18(12-14-19)10-7-6-9-17(21)22-2/h3-15H2,1-2H3
InChIKeyJOUXDDSXAJZKPA-UHFFFAOYSA-N
XLogP2.10
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-oxoundecanoate
CID 12920411
1-[4-(2-oxodecyl)-1,4-diazepan-1-yl]decan-2-one
CID 66920423
methyl 8-oxotridecanoate
CID 14454473
methyl 6-oxoicosanoate
CID 57100590
methyl 7-oxoicosanoate
CID 86186885
ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate
CID 171562662
methyl heptadecanoate
CID 15609
methyl octadecanoate;methyl octanoate
CID 157178883
ethane;methyl hexanoate
CID 159004993
methyl heptanoate
CID 7826
methyl tetradecanoate
CID 89052795
1-[4-(2-hydroxyethyl)piperazin-1-yl]octadec-9-en-2-one
CID 153325955

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(2-oxoheptyl)piperazin-1-yl]pentanoate?
The IUPAC name of methyl 5-[4-(2-oxoheptyl)piperazin-1-yl]pentanoate (CID 71385593) is methyl 5-[4-(2-oxoheptyl)piperazin-1-yl]pentanoate.
What is the SMILES notation for methyl 5-[4-(2-oxoheptyl)piperazin-1-yl]pentanoate?
The canonical SMILES for methyl 5-[4-(2-oxoheptyl)piperazin-1-yl]pentanoate is CCCCCC(=O)CN1CCN(CCCCC(=O)OC)CC1.
What is the InChIKey of methyl 5-[4-(2-oxoheptyl)piperazin-1-yl]pentanoate?
The InChIKey is JOUXDDSXAJZKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-3-4-5-8-16(20)15-19-13-11-18(12-14-19)10-7-6-9-17(21)22-2/h3-15H2,1-2H3.
What are the key properties of methyl 5-[4-(2-oxoheptyl)piperazin-1-yl]pentanoate?
methyl 5-[4-(2-oxoheptyl)piperazin-1-yl]pentanoate has a molecular weight of 312.45 g/mol, XLogP of 2.10, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(2-oxoheptyl)piperazin-1-yl]pentanoate is sourced from PubChem (CID 71385593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).