methyl 4-[2-(2-oxocyclohexyl)pyrrolidin-1-yl]butanoate

C15H25NO3 — CID 79548843

IUPACmethyl 4-[2-(2-oxocyclohexyl)pyrrolidin-1-yl]butanoate
SMILESCOC(=O)CCCN1CCCC1C1CCCCC1=O
InChIInChI=1S/C15H25NO3/c1-19-15(18)9-5-11-16-10-4-7-13(16)12-6-2-3-8-14(12)17/h12-13H,2-11H2,1H3
InChIKeyZUOGGPVMVMVQAD-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.16
Rot. Bonds5

About methyl 4-[2-(2-oxocyclohexyl)pyrrolidin-1-yl]butanoate

methyl 4-[2-(2-oxocyclohexyl)pyrrolidin-1-yl]butanoate (PubChem CID 79548843) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is methyl 4-[2-(2-oxocyclohexyl)pyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-oxocyclohexyl)pyrrolidin-1-yl]butanoate
PubChem CID79548843
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Namemethyl 4-[2-(2-oxocyclohexyl)pyrrolidin-1-yl]butanoate
SMILESCOC(=O)CCCN1CCCC1C1CCCCC1=O
InChIInChI=1S/C15H25NO3/c1-19-15(18)9-5-11-16-10-4-7-13(16)12-6-2-3-8-14(12)17/h12-13H,2-11H2,1H3
InChIKeyZUOGGPVMVMVQAD-UHFFFAOYSA-N
XLogP2.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-oxocyclohexyl)pyrrolidin-1-yl]butanoate?
The IUPAC name of methyl 4-[2-(2-oxocyclohexyl)pyrrolidin-1-yl]butanoate (CID 79548843) is methyl 4-[2-(2-oxocyclohexyl)pyrrolidin-1-yl]butanoate.
What is the SMILES notation for methyl 4-[2-(2-oxocyclohexyl)pyrrolidin-1-yl]butanoate?
The canonical SMILES for methyl 4-[2-(2-oxocyclohexyl)pyrrolidin-1-yl]butanoate is COC(=O)CCCN1CCCC1C1CCCCC1=O.
What is the InChIKey of methyl 4-[2-(2-oxocyclohexyl)pyrrolidin-1-yl]butanoate?
The InChIKey is ZUOGGPVMVMVQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-19-15(18)9-5-11-16-10-4-7-13(16)12-6-2-3-8-14(12)17/h12-13H,2-11H2,1H3.
What are the key properties of methyl 4-[2-(2-oxocyclohexyl)pyrrolidin-1-yl]butanoate?
methyl 4-[2-(2-oxocyclohexyl)pyrrolidin-1-yl]butanoate has a molecular weight of 267.37 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-oxocyclohexyl)pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 79548843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).