methyl (E)-3-[ethyl(propan-2-yl)amino]prop-2-enoate

C9H17NO2 — CID 15533236

IUPACmethyl (E)-3-[ethyl(propan-2-yl)amino]prop-2-enoate
SMILESCCN(/C=C/C(=O)OC)C(C)C
InChIInChI=1S/C9H17NO2/c1-5-10(8(2)3)7-6-9(11)12-4/h6-8H,5H2,1-4H3/b7-6+
InChIKeyFKHRJBDYEPKVDT-VOTSOKGWSA-N
MW171.24 g/mol
LogP1.40
Rot. Bonds4

About methyl (E)-3-[ethyl(propan-2-yl)amino]prop-2-enoate

methyl (E)-3-[ethyl(propan-2-yl)amino]prop-2-enoate (PubChem CID 15533236) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl (E)-3-[ethyl(propan-2-yl)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[ethyl(propan-2-yl)amino]prop-2-enoate
PubChem CID15533236
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl (E)-3-[ethyl(propan-2-yl)amino]prop-2-enoate
SMILESCCN(/C=C/C(=O)OC)C(C)C
InChIInChI=1S/C9H17NO2/c1-5-10(8(2)3)7-6-9(11)12-4/h6-8H,5H2,1-4H3/b7-6+
InChIKeyFKHRJBDYEPKVDT-VOTSOKGWSA-N
XLogP1.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[ethyl(propan-2-yl)amino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[ethyl(propan-2-yl)amino]prop-2-enoate (CID 15533236) is methyl (E)-3-[ethyl(propan-2-yl)amino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[ethyl(propan-2-yl)amino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[ethyl(propan-2-yl)amino]prop-2-enoate is CCN(/C=C/C(=O)OC)C(C)C.
What is the InChIKey of methyl (E)-3-[ethyl(propan-2-yl)amino]prop-2-enoate?
The InChIKey is FKHRJBDYEPKVDT-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H17NO2/c1-5-10(8(2)3)7-6-9(11)12-4/h6-8H,5H2,1-4H3/b7-6+.
What are the key properties of methyl (E)-3-[ethyl(propan-2-yl)amino]prop-2-enoate?
methyl (E)-3-[ethyl(propan-2-yl)amino]prop-2-enoate has a molecular weight of 171.24 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[ethyl(propan-2-yl)amino]prop-2-enoate is sourced from PubChem (CID 15533236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).