heptyl 2-[3-cyclopentylpropanoyl(methyl)amino]acetate

C18H33NO3 — CID 91692194

IUPACheptyl 2-[3-cyclopentylpropanoyl(methyl)amino]acetate
SMILESCCCCCCCOC(=O)CN(C)C(=O)CCC1CCCC1
InChIInChI=1S/C18H33NO3/c1-3-4-5-6-9-14-22-18(21)15-19(2)17(20)13-12-16-10-7-8-11-16/h16H,3-15H2,1-2H3
InChIKeyAWBRZDIJHAIONR-UHFFFAOYSA-N
MW311.47 g/mol
LogP3.93
Rot. Bonds11

About heptyl 2-[3-cyclopentylpropanoyl(methyl)amino]acetate

heptyl 2-[3-cyclopentylpropanoyl(methyl)amino]acetate (PubChem CID 91692194) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is heptyl 2-[3-cyclopentylpropanoyl(methyl)amino]acetate.

Molecular Properties

Compound Nameheptyl 2-[3-cyclopentylpropanoyl(methyl)amino]acetate
PubChem CID91692194
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Nameheptyl 2-[3-cyclopentylpropanoyl(methyl)amino]acetate
SMILESCCCCCCCOC(=O)CN(C)C(=O)CCC1CCCC1
InChIInChI=1S/C18H33NO3/c1-3-4-5-6-9-14-22-18(21)15-19(2)17(20)13-12-16-10-7-8-11-16/h16H,3-15H2,1-2H3
InChIKeyAWBRZDIJHAIONR-UHFFFAOYSA-N
XLogP3.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 3-cyclopentylpropanoate
CID 4108686
1-Methoxyoxalyl-piperidine-2-carboxylic acid 3-cyclopentyl-propyl ester
CID 9883775
Penoctonium
CID 71691
Flexo plasticizer 8N8
CID 518774
l-Leucine, N-methyl-n-pentadecafluorocarbonyl-, octyl ester
CID 91745823
l-Leucine, N-methyl-n-pentadecafluorocarbonyl-, nonyl ester
CID 91745824
l-Leucine, N-methyl-n-pentadecafluorocarbonyl-, decyl ester
CID 91745825
l-Leucine, N-methyl-n-pentadecafluorocarbonyl-, undecyl ester
CID 91745829
l-Leucine, N-methyl-n-pentadecafluorocarbonyl-, dodecyl ester
CID 91745830
l-Leucine, N-methyl-n-pentadecafluorocarbonyl-, tetradecyl ester
CID 91745831
l-Leucine, N-methyl-n-pentadecafluorocarbonyl-, pentadecyl ester
CID 91745832
l-Leucine, N-methyl-n-pentadecafluorocarbonyl-, hexadecyl ester
CID 91745833

Frequently Asked Questions

What is the IUPAC name of heptyl 2-[3-cyclopentylpropanoyl(methyl)amino]acetate?
The IUPAC name of heptyl 2-[3-cyclopentylpropanoyl(methyl)amino]acetate (CID 91692194) is heptyl 2-[3-cyclopentylpropanoyl(methyl)amino]acetate.
What is the SMILES notation for heptyl 2-[3-cyclopentylpropanoyl(methyl)amino]acetate?
The canonical SMILES for heptyl 2-[3-cyclopentylpropanoyl(methyl)amino]acetate is CCCCCCCOC(=O)CN(C)C(=O)CCC1CCCC1.
What is the InChIKey of heptyl 2-[3-cyclopentylpropanoyl(methyl)amino]acetate?
The InChIKey is AWBRZDIJHAIONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO3/c1-3-4-5-6-9-14-22-18(21)15-19(2)17(20)13-12-16-10-7-8-11-16/h16H,3-15H2,1-2H3.
What are the key properties of heptyl 2-[3-cyclopentylpropanoyl(methyl)amino]acetate?
heptyl 2-[3-cyclopentylpropanoyl(methyl)amino]acetate has a molecular weight of 311.47 g/mol, XLogP of 3.93, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[3-cyclopentylpropanoyl(methyl)amino]acetate is sourced from PubChem (CID 91692194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).