methyl (E)-4-(cyclohexylamino)-3-methylbut-2-enoate

C12H21NO2 — CID 13402640

IUPACmethyl (E)-4-(cyclohexylamino)-3-methylbut-2-enoate
SMILESCOC(=O)/C=C(\C)CNC1CCCCC1
InChIInChI=1S/C12H21NO2/c1-10(8-12(14)15-2)9-13-11-6-4-3-5-7-11/h8,11,13H,3-7,9H2,1-2H3/b10-8+
InChIKeyBALBMSUHYYJRER-CSKARUKUSA-N
MW211.30 g/mol
LogP2.03
Rot. Bonds4

About methyl (E)-4-(cyclohexylamino)-3-methylbut-2-enoate

methyl (E)-4-(cyclohexylamino)-3-methylbut-2-enoate (PubChem CID 13402640) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is methyl (E)-4-(cyclohexylamino)-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(cyclohexylamino)-3-methylbut-2-enoate
PubChem CID13402640
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Namemethyl (E)-4-(cyclohexylamino)-3-methylbut-2-enoate
SMILESCOC(=O)/C=C(\C)CNC1CCCCC1
InChIInChI=1S/C12H21NO2/c1-10(8-12(14)15-2)9-13-11-6-4-3-5-7-11/h8,11,13H,3-7,9H2,1-2H3/b10-8+
InChIKeyBALBMSUHYYJRER-CSKARUKUSA-N
XLogP2.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
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)-4-(cyclohexylamino)-3-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-(cyclohexylamino)-3-methylbut-2-enoate (CID 13402640) is methyl (E)-4-(cyclohexylamino)-3-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-(cyclohexylamino)-3-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-(cyclohexylamino)-3-methylbut-2-enoate is COC(=O)/C=C(\C)CNC1CCCCC1.
What is the InChIKey of methyl (E)-4-(cyclohexylamino)-3-methylbut-2-enoate?
The InChIKey is BALBMSUHYYJRER-CSKARUKUSA-N. The full InChI is InChI=1S/C12H21NO2/c1-10(8-12(14)15-2)9-13-11-6-4-3-5-7-11/h8,11,13H,3-7,9H2,1-2H3/b10-8+.
What are the key properties of methyl (E)-4-(cyclohexylamino)-3-methylbut-2-enoate?
methyl (E)-4-(cyclohexylamino)-3-methylbut-2-enoate has a molecular weight of 211.30 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(cyclohexylamino)-3-methylbut-2-enoate is sourced from PubChem (CID 13402640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).