pentadecyl 2-[methoxycarbonyl(methyl)amino]acetate

C20H39NO4 — CID 91703019

IUPACpentadecyl 2-[methoxycarbonyl(methyl)amino]acetate
SMILESCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)OC
InChIInChI=1S/C20H39NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-19(22)18-21(2)20(23)24-3/h4-18H2,1-3H3
InChIKeyXJHFZVZJGGSLBV-UHFFFAOYSA-N
MW357.54 g/mol
LogP5.32
Rot. Bonds16

About pentadecyl 2-[methoxycarbonyl(methyl)amino]acetate

pentadecyl 2-[methoxycarbonyl(methyl)amino]acetate (PubChem CID 91703019) has the molecular formula C20H39NO4 and a molecular weight of 357.54 g/mol. Its IUPAC name is pentadecyl 2-[methoxycarbonyl(methyl)amino]acetate.

Molecular Properties

Compound Namepentadecyl 2-[methoxycarbonyl(methyl)amino]acetate
PubChem CID91703019
Molecular FormulaC20H39NO4
Molecular Weight357.54 g/mol
Exact Mass357.29
IUPAC Namepentadecyl 2-[methoxycarbonyl(methyl)amino]acetate
SMILESCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)OC
InChIInChI=1S/C20H39NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-19(22)18-21(2)20(23)24-3/h4-18H2,1-3H3
InChIKeyXJHFZVZJGGSLBV-UHFFFAOYSA-N
XLogP5.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethanaminium, 2-(dodecyloxy)-N,N,N-trimethyl-2-oxo-, chloride (1:1)
CID 3036596
Prodeconium Bromide
CID 3083817
2-(Hexadecyloxy)-N,N,N-trimethyl-2-oxoethan-1-aminium bromide
CID 44400444
Acetic acid, (diethylamino)oxo-, octyl ester
CID 3042718
Acetic acid, (diethylamino)oxo-, nonyl ester
CID 3042719
dodecyl-N,N-dimethylaminoacetate
CID 129378
Decyl 2-dimethylaminoacetate
CID 180016
Dodecyl N,N-dimethylalaninate
CID 3025823
Dodecyl 2-(dimethylamino)propanoate hydrochloride
CID 10314021
L-Alanine, N,N-dimethyl-, dodecyl ester
CID 21149977
Ethanaminium, 2-(dodecyloxy)-N,N,N-trimethyl-2-oxo-
CID 3036597
Ethanaminium, 2-(hexadecyloxy)-N,N,N-trimethyl-2-oxo-, chloride
CID 11326397

Frequently Asked Questions

What is the IUPAC name of pentadecyl 2-[methoxycarbonyl(methyl)amino]acetate?
The IUPAC name of pentadecyl 2-[methoxycarbonyl(methyl)amino]acetate (CID 91703019) is pentadecyl 2-[methoxycarbonyl(methyl)amino]acetate.
What is the SMILES notation for pentadecyl 2-[methoxycarbonyl(methyl)amino]acetate?
The canonical SMILES for pentadecyl 2-[methoxycarbonyl(methyl)amino]acetate is CCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)OC.
What is the InChIKey of pentadecyl 2-[methoxycarbonyl(methyl)amino]acetate?
The InChIKey is XJHFZVZJGGSLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-19(22)18-21(2)20(23)24-3/h4-18H2,1-3H3.
What are the key properties of pentadecyl 2-[methoxycarbonyl(methyl)amino]acetate?
pentadecyl 2-[methoxycarbonyl(methyl)amino]acetate has a molecular weight of 357.54 g/mol, XLogP of 5.32, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 2-[methoxycarbonyl(methyl)amino]acetate is sourced from PubChem (CID 91703019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).