benzyl 3-(azocan-1-yl)-2-methylpropanoate

C18H27NO2 — CID 106484232

IUPACbenzyl 3-(azocan-1-yl)-2-methylpropanoate
SMILESCC(CN1CCCCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H27NO2/c1-16(14-19-12-8-3-2-4-9-13-19)18(20)21-15-17-10-6-5-7-11-17/h5-7,10-11,16H,2-4,8-9,12-15H2,1H3
InChIKeyZMKGOOOWWNSKNV-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.63
Rot. Bonds5

About benzyl 3-(azocan-1-yl)-2-methylpropanoate

benzyl 3-(azocan-1-yl)-2-methylpropanoate (PubChem CID 106484232) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is benzyl 3-(azocan-1-yl)-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 3-(azocan-1-yl)-2-methylpropanoate
PubChem CID106484232
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Namebenzyl 3-(azocan-1-yl)-2-methylpropanoate
SMILESCC(CN1CCCCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H27NO2/c1-16(14-19-12-8-3-2-4-9-13-19)18(20)21-15-17-10-6-5-7-11-17/h5-7,10-11,16H,2-4,8-9,12-15H2,1H3
InChIKeyZMKGOOOWWNSKNV-UHFFFAOYSA-N
XLogP3.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropanoate
CID 106484236
benzyl 3-amino-3-hydroxy-2-(piperidin-1-ylmethyl)propanoate
CID 154447907
benzyl 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanoate
CID 106484533
benzyl 2-methyl-3-(3-methylpiperazin-1-yl)propanoate
CID 106484436
benzyl 2-methyl-3-[(3R)-3-methylpiperazin-1-yl]propanoate
CID 106484459
benzyl 2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)propanoate
CID 106484360
3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one
CID 2848399
benzyl N-methyl-N-(3-methyl-1-pyrrolidin-1-ylpentan-2-yl)carbamate
CID 4712732
benzyl 2-(3-amino-2-oxoazocan-1-yl)propanoate
CID 23322536
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
benzyl N-(piperidin-1-ylmethyl)carbamate
CID 22375295

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(azocan-1-yl)-2-methylpropanoate?
The IUPAC name of benzyl 3-(azocan-1-yl)-2-methylpropanoate (CID 106484232) is benzyl 3-(azocan-1-yl)-2-methylpropanoate.
What is the SMILES notation for benzyl 3-(azocan-1-yl)-2-methylpropanoate?
The canonical SMILES for benzyl 3-(azocan-1-yl)-2-methylpropanoate is CC(CN1CCCCCCC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(azocan-1-yl)-2-methylpropanoate?
The InChIKey is ZMKGOOOWWNSKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-16(14-19-12-8-3-2-4-9-13-19)18(20)21-15-17-10-6-5-7-11-17/h5-7,10-11,16H,2-4,8-9,12-15H2,1H3.
What are the key properties of benzyl 3-(azocan-1-yl)-2-methylpropanoate?
benzyl 3-(azocan-1-yl)-2-methylpropanoate has a molecular weight of 289.42 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(azocan-1-yl)-2-methylpropanoate is sourced from PubChem (CID 106484232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).