ethyl 2-[(butoxycarbonylamino)methyl]prop-2-enoate

C11H19NO4 — CID 141233670

IUPACethyl 2-[(butoxycarbonylamino)methyl]prop-2-enoate
SMILESC=C(CNC(=O)OCCCC)C(=O)OCC
InChIInChI=1S/C11H19NO4/c1-4-6-7-16-11(14)12-8-9(3)10(13)15-5-2/h3-8H2,1-2H3,(H,12,14)
InChIKeyHILLMJWHMNILAM-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.63
Rot. Bonds7

About ethyl 2-[(butoxycarbonylamino)methyl]prop-2-enoate

ethyl 2-[(butoxycarbonylamino)methyl]prop-2-enoate (PubChem CID 141233670) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is ethyl 2-[(butoxycarbonylamino)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(butoxycarbonylamino)methyl]prop-2-enoate
PubChem CID141233670
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nameethyl 2-[(butoxycarbonylamino)methyl]prop-2-enoate
SMILESC=C(CNC(=O)OCCCC)C(=O)OCC
InChIInChI=1S/C11H19NO4/c1-4-6-7-16-11(14)12-8-9(3)10(13)15-5-2/h3-8H2,1-2H3,(H,12,14)
InChIKeyHILLMJWHMNILAM-UHFFFAOYSA-N
XLogP1.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(butoxycarbonylamino)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(butoxycarbonylamino)methyl]prop-2-enoate (CID 141233670) is ethyl 2-[(butoxycarbonylamino)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(butoxycarbonylamino)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(butoxycarbonylamino)methyl]prop-2-enoate is C=C(CNC(=O)OCCCC)C(=O)OCC.
What is the InChIKey of ethyl 2-[(butoxycarbonylamino)methyl]prop-2-enoate?
The InChIKey is HILLMJWHMNILAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-4-6-7-16-11(14)12-8-9(3)10(13)15-5-2/h3-8H2,1-2H3,(H,12,14).
What are the key properties of ethyl 2-[(butoxycarbonylamino)methyl]prop-2-enoate?
ethyl 2-[(butoxycarbonylamino)methyl]prop-2-enoate has a molecular weight of 229.28 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(butoxycarbonylamino)methyl]prop-2-enoate is sourced from PubChem (CID 141233670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).