heptyl 2-[methyl(propoxycarbonyl)amino]acetate

C14H27NO4 — CID 91714218

IUPACheptyl 2-[methyl(propoxycarbonyl)amino]acetate
SMILESCCCCCCCOC(=O)CN(C)C(=O)OCCC
InChIInChI=1S/C14H27NO4/c1-4-6-7-8-9-11-18-13(16)12-15(3)14(17)19-10-5-2/h4-12H2,1-3H3
InChIKeyLOMPIYIQMDGKSA-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.98
Rot. Bonds10

About heptyl 2-[methyl(propoxycarbonyl)amino]acetate

heptyl 2-[methyl(propoxycarbonyl)amino]acetate (PubChem CID 91714218) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is heptyl 2-[methyl(propoxycarbonyl)amino]acetate.

Molecular Properties

Compound Nameheptyl 2-[methyl(propoxycarbonyl)amino]acetate
PubChem CID91714218
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Nameheptyl 2-[methyl(propoxycarbonyl)amino]acetate
SMILESCCCCCCCOC(=O)CN(C)C(=O)OCCC
InChIInChI=1S/C14H27NO4/c1-4-6-7-8-9-11-18-13(16)12-15(3)14(17)19-10-5-2/h4-12H2,1-3H3
InChIKeyLOMPIYIQMDGKSA-UHFFFAOYSA-N
XLogP2.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.98
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

Acetic acid, (diethylamino)oxo-, heptyl ester
CID 3042717
Acetic acid, (diethylamino)oxo-, octyl ester
CID 3042718
Acetic acid, (diethylamino)oxo-, nonyl ester
CID 3042719
Decyl 2-dimethylaminoacetate
CID 180016
Carboxymethyl-dodecoxycarbonyl-dimethylazanium
CID 91083151
Carboxymethyl-decoxycarbonyl-dimethylazanium
CID 91366326
Heptyl diethylaminoacetate
CID 129820516
Heptyl dimethylaminoacetate
CID 129820539
Alanine, N-methyl-N-methoxycarbonyl-, undecyl ester
CID 91709718
(Carboxymethyl)trimethylammonium chloride ester with 1-octanol
CID 12573178
Sarcosine, N-isobutyryl-, heptyl ester
CID 91692178
Glycine, N-methyl-N-methoxycarbonyl-, undecyl ester
CID 91703018

Frequently Asked Questions

What is the IUPAC name of heptyl 2-[methyl(propoxycarbonyl)amino]acetate?
The IUPAC name of heptyl 2-[methyl(propoxycarbonyl)amino]acetate (CID 91714218) is heptyl 2-[methyl(propoxycarbonyl)amino]acetate.
What is the SMILES notation for heptyl 2-[methyl(propoxycarbonyl)amino]acetate?
The canonical SMILES for heptyl 2-[methyl(propoxycarbonyl)amino]acetate is CCCCCCCOC(=O)CN(C)C(=O)OCCC.
What is the InChIKey of heptyl 2-[methyl(propoxycarbonyl)amino]acetate?
The InChIKey is LOMPIYIQMDGKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4/c1-4-6-7-8-9-11-18-13(16)12-15(3)14(17)19-10-5-2/h4-12H2,1-3H3.
What are the key properties of heptyl 2-[methyl(propoxycarbonyl)amino]acetate?
heptyl 2-[methyl(propoxycarbonyl)amino]acetate has a molecular weight of 273.37 g/mol, XLogP of 2.98, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[methyl(propoxycarbonyl)amino]acetate is sourced from PubChem (CID 91714218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).