benzyl (2S)-3-methyl-2-(2-oxo-1,5-diazocan-1-yl)butanoate

C18H26N2O3 — CID 170063561

IUPACbenzyl (2S)-3-methyl-2-(2-oxo-1,5-diazocan-1-yl)butanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccccc1)N1CCCNCCC1=O
InChIInChI=1S/C18H26N2O3/c1-14(2)17(20-12-6-10-19-11-9-16(20)21)18(22)23-13-15-7-4-3-5-8-15/h3-5,7-8,14,17,19H,6,9-13H2,1-2H3/t17-/m0/s1
InChIKeyGUTZUCBBYLXFNC-KRWDZBQOSA-N
MW318.42 g/mol
LogP1.97
Rot. Bonds5

About benzyl (2S)-3-methyl-2-(2-oxo-1,5-diazocan-1-yl)butanoate

benzyl (2S)-3-methyl-2-(2-oxo-1,5-diazocan-1-yl)butanoate (PubChem CID 170063561) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is benzyl (2S)-3-methyl-2-(2-oxo-1,5-diazocan-1-yl)butanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-methyl-2-(2-oxo-1,5-diazocan-1-yl)butanoate
PubChem CID170063561
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Namebenzyl (2S)-3-methyl-2-(2-oxo-1,5-diazocan-1-yl)butanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccccc1)N1CCCNCCC1=O
InChIInChI=1S/C18H26N2O3/c1-14(2)17(20-12-6-10-19-11-9-16(20)21)18(22)23-13-15-7-4-3-5-8-15/h3-5,7-8,14,17,19H,6,9-13H2,1-2H3/t17-/m0/s1
InChIKeyGUTZUCBBYLXFNC-KRWDZBQOSA-N
XLogP1.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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benzyl 2-chloro-2-(2-oxoazetidin-1-yl)acetate
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benzyl 2-(3,4-dihydro-2H-quinolin-1-yl)propanoate
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benzyl 2-(4-oxopiperidin-1-yl)propanoate
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CID 135317783
benzyl 2-amino-2-(4-methylpiperidin-4-yl)acetate
CID 174415897
benzyl 2-(3-amino-2-oxoazocan-1-yl)propanoate
CID 23322536
benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
benzyl (2S)-3-methyl-2-[(5S)-9-(oxetan-3-yl)-2-oxo-1,9-diazaspiro[4.5]decan-1-yl]butanoate
CID 178087078
benzyl 2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)propanoate
CID 106484360
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-methyl-2-(2-oxo-1,5-diazocan-1-yl)butanoate?
The IUPAC name of benzyl (2S)-3-methyl-2-(2-oxo-1,5-diazocan-1-yl)butanoate (CID 170063561) is benzyl (2S)-3-methyl-2-(2-oxo-1,5-diazocan-1-yl)butanoate.
What is the SMILES notation for benzyl (2S)-3-methyl-2-(2-oxo-1,5-diazocan-1-yl)butanoate?
The canonical SMILES for benzyl (2S)-3-methyl-2-(2-oxo-1,5-diazocan-1-yl)butanoate is CC(C)[C@@H](C(=O)OCc1ccccc1)N1CCCNCCC1=O.
What is the InChIKey of benzyl (2S)-3-methyl-2-(2-oxo-1,5-diazocan-1-yl)butanoate?
The InChIKey is GUTZUCBBYLXFNC-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-14(2)17(20-12-6-10-19-11-9-16(20)21)18(22)23-13-15-7-4-3-5-8-15/h3-5,7-8,14,17,19H,6,9-13H2,1-2H3/t17-/m0/s1.
What are the key properties of benzyl (2S)-3-methyl-2-(2-oxo-1,5-diazocan-1-yl)butanoate?
benzyl (2S)-3-methyl-2-(2-oxo-1,5-diazocan-1-yl)butanoate has a molecular weight of 318.42 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-methyl-2-(2-oxo-1,5-diazocan-1-yl)butanoate is sourced from PubChem (CID 170063561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).