4-methylpentyl 2-[3-cyclopentylpropanoyl(methyl)amino]acetate

C17H31NO3 — CID 91692193

IUPAC4-methylpentyl 2-[3-cyclopentylpropanoyl(methyl)amino]acetate
SMILESCC(C)CCCOC(=O)CN(C)C(=O)CCC1CCCC1
InChIInChI=1S/C17H31NO3/c1-14(2)7-6-12-21-17(20)13-18(3)16(19)11-10-15-8-4-5-9-15/h14-15H,4-13H2,1-3H3
InChIKeyBMTULLVCUJCXLS-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.39
Rot. Bonds9

About 4-methylpentyl 2-[3-cyclopentylpropanoyl(methyl)amino]acetate

4-methylpentyl 2-[3-cyclopentylpropanoyl(methyl)amino]acetate (PubChem CID 91692193) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is 4-methylpentyl 2-[3-cyclopentylpropanoyl(methyl)amino]acetate.

Molecular Properties

Compound Name4-methylpentyl 2-[3-cyclopentylpropanoyl(methyl)amino]acetate
PubChem CID91692193
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name4-methylpentyl 2-[3-cyclopentylpropanoyl(methyl)amino]acetate
SMILESCC(C)CCCOC(=O)CN(C)C(=O)CCC1CCCC1
InChIInChI=1S/C17H31NO3/c1-14(2)7-6-12-21-17(20)13-18(3)16(19)11-10-15-8-4-5-9-15/h14-15H,4-13H2,1-3H3
InChIKeyBMTULLVCUJCXLS-UHFFFAOYSA-N
XLogP3.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.39
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

Flexo plasticizer 8N8
CID 518774
Sarcosine, N-(pentadecafluorooctanoyl)-, isohexyl ester
CID 91745332
Glycine, N-ethyl-n-pentadecafluorooctanoyl-, isohexyl ester
CID 91745514
Sarcosine, N-(3-cyclopentylpropionyl)-, ethyl ester
CID 55003289
L-Proline, N-(3-cyclopentylpropionyl)-, ethyl ester
CID 55006307
Sarcosine, N-(cyclopentylcarbonyl)-, ethyl ester
CID 61597736
Sarcosine, n-hexanoyl-, isohexyl ester
CID 91692127
Sarcosine, N-valeryl-, isohexyl ester
CID 91692129
Sarcosine, N-(cyclopentylcarbonyl)-, propyl ester
CID 91692141
Sarcosine, N-(cyclopentylcarbonyl)-, pentyl ester
CID 91692142
Sarcosine, N-(cyclopentylcarbonyl)-, heptyl ester
CID 91692143
Sarcosine, N-(cyclopentylcarbonyl)-, octyl ester
CID 91692144

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-[3-cyclopentylpropanoyl(methyl)amino]acetate?
The IUPAC name of 4-methylpentyl 2-[3-cyclopentylpropanoyl(methyl)amino]acetate (CID 91692193) is 4-methylpentyl 2-[3-cyclopentylpropanoyl(methyl)amino]acetate.
What is the SMILES notation for 4-methylpentyl 2-[3-cyclopentylpropanoyl(methyl)amino]acetate?
The canonical SMILES for 4-methylpentyl 2-[3-cyclopentylpropanoyl(methyl)amino]acetate is CC(C)CCCOC(=O)CN(C)C(=O)CCC1CCCC1.
What is the InChIKey of 4-methylpentyl 2-[3-cyclopentylpropanoyl(methyl)amino]acetate?
The InChIKey is BMTULLVCUJCXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-14(2)7-6-12-21-17(20)13-18(3)16(19)11-10-15-8-4-5-9-15/h14-15H,4-13H2,1-3H3.
What are the key properties of 4-methylpentyl 2-[3-cyclopentylpropanoyl(methyl)amino]acetate?
4-methylpentyl 2-[3-cyclopentylpropanoyl(methyl)amino]acetate has a molecular weight of 297.44 g/mol, XLogP of 3.39, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-[3-cyclopentylpropanoyl(methyl)amino]acetate is sourced from PubChem (CID 91692193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).