butyl 2-[ethenoxycarbonyl(methyl)amino]propanoate

C11H19NO4 — CID 91703065

IUPACbutyl 2-[ethenoxycarbonyl(methyl)amino]propanoate
SMILESC=COC(=O)N(C)C(C)C(=O)OCCCC
InChIInChI=1S/C11H19NO4/c1-5-7-8-16-10(13)9(3)12(4)11(14)15-6-2/h6,9H,2,5,7-8H2,1,3-4H3
InChIKeyLHQDHKUIVPRYIM-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.93
Rot. Bonds6

About butyl 2-[ethenoxycarbonyl(methyl)amino]propanoate

butyl 2-[ethenoxycarbonyl(methyl)amino]propanoate (PubChem CID 91703065) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is butyl 2-[ethenoxycarbonyl(methyl)amino]propanoate.

Molecular Properties

Compound Namebutyl 2-[ethenoxycarbonyl(methyl)amino]propanoate
PubChem CID91703065
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Namebutyl 2-[ethenoxycarbonyl(methyl)amino]propanoate
SMILESC=COC(=O)N(C)C(C)C(=O)OCCCC
InChIInChI=1S/C11H19NO4/c1-5-7-8-16-10(13)9(3)12(4)11(14)15-6-2/h6,9H,2,5,7-8H2,1,3-4H3
InChIKeyLHQDHKUIVPRYIM-UHFFFAOYSA-N
XLogP1.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Glycine, N-methyl-N-methoxycarbonyl-, butyl ester
CID 91703027
DL-Alanine, N-methyl-N-(vinyloxycarbonyl)-, hexyl ester
CID 91703066
DL-Alanine, N-methyl-N-(vinyloxycarbonyl)-, heptyl ester
CID 91713174
DL-Alanine, N-methyl-N-(vinyloxycarbonyl)-, octyl ester
CID 91713199
DL-Alanine, N-methyl-N-(vinyloxycarbonyl)-, nonyl ester
CID 91713200
DL-Alanyl-DL-alanine, N,N'-dimethyl-N'-(vinyloxycarbonyl)-, butyl ester
CID 91713143
Alanine, N-methyl-N-ethoxycarbonyl-, ethyl ester
CID 91714254
Alanine, N-methyl-N-ethoxycarbonyl-, pentyl ester
CID 91714256
Alanine, N-methyl-N-allyloxycarbonyl-, butyl ester
CID 91717703
Alanine, N-methyl-n-propoxycarbonyl-, pentyl ester
CID 91718547
Alanine, N-methyl-n-propoxycarbonyl-, ethyl ester
CID 91718690
Alanine, N-methyl-n-propoxycarbonyl-, propyl ester
CID 91718691

Frequently Asked Questions

What is the IUPAC name of butyl 2-[ethenoxycarbonyl(methyl)amino]propanoate?
The IUPAC name of butyl 2-[ethenoxycarbonyl(methyl)amino]propanoate (CID 91703065) is butyl 2-[ethenoxycarbonyl(methyl)amino]propanoate.
What is the SMILES notation for butyl 2-[ethenoxycarbonyl(methyl)amino]propanoate?
The canonical SMILES for butyl 2-[ethenoxycarbonyl(methyl)amino]propanoate is C=COC(=O)N(C)C(C)C(=O)OCCCC.
What is the InChIKey of butyl 2-[ethenoxycarbonyl(methyl)amino]propanoate?
The InChIKey is LHQDHKUIVPRYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-5-7-8-16-10(13)9(3)12(4)11(14)15-6-2/h6,9H,2,5,7-8H2,1,3-4H3.
What are the key properties of butyl 2-[ethenoxycarbonyl(methyl)amino]propanoate?
butyl 2-[ethenoxycarbonyl(methyl)amino]propanoate has a molecular weight of 229.28 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[ethenoxycarbonyl(methyl)amino]propanoate is sourced from PubChem (CID 91703065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).