methyl 4-(azocan-1-yl)butanoate

C12H23NO2 — CID 43377737

IUPACmethyl 4-(azocan-1-yl)butanoate
SMILESCOC(=O)CCCN1CCCCCCC1
InChIInChI=1S/C12H23NO2/c1-15-12(14)8-7-11-13-9-5-3-2-4-6-10-13/h2-11H2,1H3
InChIKeyUOVNMSZGONAYID-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.21
Rot. Bonds4

About methyl 4-(azocan-1-yl)butanoate

methyl 4-(azocan-1-yl)butanoate (PubChem CID 43377737) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is methyl 4-(azocan-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(azocan-1-yl)butanoate
PubChem CID43377737
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namemethyl 4-(azocan-1-yl)butanoate
SMILESCOC(=O)CCCN1CCCCCCC1
InChIInChI=1S/C12H23NO2/c1-15-12(14)8-7-11-13-9-5-3-2-4-6-10-13/h2-11H2,1H3
InChIKeyUOVNMSZGONAYID-UHFFFAOYSA-N
XLogP2.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propanoate
CID 115537132
methyl 3-piperidin-1-ylpropanoate;hydrochloride
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ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate
CID 171562662
ethyl 4-piperidin-1-ylbutanoate
CID 14044356
methyl 4-(4-aminopiperidin-1-yl)butanoate
CID 43556647
methyl 3-[methyl(2-piperidin-1-ylethyl)amino]propanoate
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methyl 4-(4-cyclopropylpiperazin-1-yl)butanoate
CID 61441517
methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate
CID 25219281
methyl 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butanoate
CID 152602216
methyl 3-[4-(6-hydroxyhexyl)piperazin-1-yl]propanoate
CID 113252132
methyl N-(4-piperidin-1-ylbutyl)carbamate
CID 97356284
methyl 3-[4-(5-hydroxypentyl)piperazin-1-yl]propanoate
CID 78918620

Frequently Asked Questions

What is the IUPAC name of methyl 4-(azocan-1-yl)butanoate?
The IUPAC name of methyl 4-(azocan-1-yl)butanoate (CID 43377737) is methyl 4-(azocan-1-yl)butanoate.
What is the SMILES notation for methyl 4-(azocan-1-yl)butanoate?
The canonical SMILES for methyl 4-(azocan-1-yl)butanoate is COC(=O)CCCN1CCCCCCC1.
What is the InChIKey of methyl 4-(azocan-1-yl)butanoate?
The InChIKey is UOVNMSZGONAYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-15-12(14)8-7-11-13-9-5-3-2-4-6-10-13/h2-11H2,1H3.
What are the key properties of methyl 4-(azocan-1-yl)butanoate?
methyl 4-(azocan-1-yl)butanoate has a molecular weight of 213.32 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(azocan-1-yl)butanoate is sourced from PubChem (CID 43377737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).