methyl (Z)-3-(cyclohexylmethylamino)but-2-enoate

C12H21NO2 — CID 101371297

IUPACmethyl (Z)-3-(cyclohexylmethylamino)but-2-enoate
SMILESCOC(=O)/C=C(/C)NCC1CCCCC1
InChIInChI=1S/C12H21NO2/c1-10(8-12(14)15-2)13-9-11-6-4-3-5-7-11/h8,11,13H,3-7,9H2,1-2H3/b10-8-
InChIKeyMHIRAZDFNBDIFI-NTMALXAHSA-N
MW211.30 g/mol
LogP2.23
Rot. Bonds4

About methyl (Z)-3-(cyclohexylmethylamino)but-2-enoate

methyl (Z)-3-(cyclohexylmethylamino)but-2-enoate (PubChem CID 101371297) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is methyl (Z)-3-(cyclohexylmethylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(cyclohexylmethylamino)but-2-enoate
PubChem CID101371297
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Namemethyl (Z)-3-(cyclohexylmethylamino)but-2-enoate
SMILESCOC(=O)/C=C(/C)NCC1CCCCC1
InChIInChI=1S/C12H21NO2/c1-10(8-12(14)15-2)13-9-11-6-4-3-5-7-11/h8,11,13H,3-7,9H2,1-2H3/b10-8-
InChIKeyMHIRAZDFNBDIFI-NTMALXAHSA-N
XLogP2.23
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 ≤ 52.23
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 (Z)-3-(cyclohexylmethylamino)but-2-enoate?
The IUPAC name of methyl (Z)-3-(cyclohexylmethylamino)but-2-enoate (CID 101371297) is methyl (Z)-3-(cyclohexylmethylamino)but-2-enoate.
What is the SMILES notation for methyl (Z)-3-(cyclohexylmethylamino)but-2-enoate?
The canonical SMILES for methyl (Z)-3-(cyclohexylmethylamino)but-2-enoate is COC(=O)/C=C(/C)NCC1CCCCC1.
What is the InChIKey of methyl (Z)-3-(cyclohexylmethylamino)but-2-enoate?
The InChIKey is MHIRAZDFNBDIFI-NTMALXAHSA-N. The full InChI is InChI=1S/C12H21NO2/c1-10(8-12(14)15-2)13-9-11-6-4-3-5-7-11/h8,11,13H,3-7,9H2,1-2H3/b10-8-.
What are the key properties of methyl (Z)-3-(cyclohexylmethylamino)but-2-enoate?
methyl (Z)-3-(cyclohexylmethylamino)but-2-enoate has a molecular weight of 211.30 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(cyclohexylmethylamino)but-2-enoate is sourced from PubChem (CID 101371297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).