ethyl 2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C13H23NO4 — CID 11402645

IUPACethyl 2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESC=C(CCCNC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C13H23NO4/c1-6-17-11(15)10(2)8-7-9-14-12(16)18-13(3,4)5/h2,6-9H2,1,3-5H3,(H,14,16)
InChIKeyPOJVTOOOVBEHFQ-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.41
Rot. Bonds6

About ethyl 2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

ethyl 2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 11402645) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl 2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Nameethyl 2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID11402645
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nameethyl 2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESC=C(CCCNC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C13H23NO4/c1-6-17-11(15)10(2)8-7-9-14-12(16)18-13(3,4)5/h2,6-9H2,1,3-5H3,(H,14,16)
InChIKeyPOJVTOOOVBEHFQ-UHFFFAOYSA-N
XLogP2.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.41
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'}

Analyze ethyl 2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of ethyl 2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 11402645) is ethyl 2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for ethyl 2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for ethyl 2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is C=C(CCCNC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is POJVTOOOVBEHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-6-17-11(15)10(2)8-7-9-14-12(16)18-13(3,4)5/h2,6-9H2,1,3-5H3,(H,14,16).
What are the key properties of ethyl 2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
ethyl 2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 257.33 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 11402645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).