butyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate

C12H21NO4 — CID 91717703

IUPACbutyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate
SMILESC=CCOC(=O)N(C)C(C)C(=O)OCCCC
InChIInChI=1S/C12H21NO4/c1-5-7-9-16-11(14)10(3)13(4)12(15)17-8-6-2/h6,10H,2,5,7-9H2,1,3-4H3
InChIKeyGNYGSXNHHZQLNP-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.97
Rot. Bonds7

About butyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate

butyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate (PubChem CID 91717703) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is butyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate.

Molecular Properties

Compound Namebutyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate
PubChem CID91717703
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namebutyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate
SMILESC=CCOC(=O)N(C)C(C)C(=O)OCCCC
InChIInChI=1S/C12H21NO4/c1-5-7-9-16-11(14)10(3)13(4)12(15)17-8-6-2/h6,10H,2,5,7-9H2,1,3-4H3
InChIKeyGNYGSXNHHZQLNP-UHFFFAOYSA-N
XLogP1.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate?
The IUPAC name of butyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate (CID 91717703) is butyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate.
What is the SMILES notation for butyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate?
The canonical SMILES for butyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate is C=CCOC(=O)N(C)C(C)C(=O)OCCCC.
What is the InChIKey of butyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate?
The InChIKey is GNYGSXNHHZQLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-5-7-9-16-11(14)10(3)13(4)12(15)17-8-6-2/h6,10H,2,5,7-9H2,1,3-4H3.
What are the key properties of butyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate?
butyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate has a molecular weight of 243.30 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate is sourced from PubChem (CID 91717703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).