methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]but-3-enoate

C15H27NO2 — CID 114242563

IUPACmethyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]but-3-enoate
SMILESC=CC(NC1CC(C)(C)CC(C)(C)C1)C(=O)OC
InChIInChI=1S/C15H27NO2/c1-7-12(13(17)18-6)16-11-8-14(2,3)10-15(4,5)9-11/h7,11-12,16H,1,8-10H2,2-6H3
InChIKeyIGZLCXAIOLFZOV-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.91
Rot. Bonds4

About methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]but-3-enoate

methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]but-3-enoate (PubChem CID 114242563) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]but-3-enoate.

Molecular Properties

Compound Namemethyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]but-3-enoate
PubChem CID114242563
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Namemethyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]but-3-enoate
SMILESC=CC(NC1CC(C)(C)CC(C)(C)C1)C(=O)OC
InChIInChI=1S/C15H27NO2/c1-7-12(13(17)18-6)16-11-8-14(2,3)10-15(4,5)9-11/h7,11-12,16H,1,8-10H2,2-6H3
InChIKeyIGZLCXAIOLFZOV-UHFFFAOYSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(cyclohexylamino)but-3-enoate
CID 134607125
Methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate
CID 112682050
methyl (2S)-2-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate
CID 113359194
methyl (2R)-2-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate
CID 114078822
Methyl 2-[[1-(2-methylpropyl)cyclopentyl]methylamino]but-3-enoate
CID 114242535
Ethyl 2-[(3,3-dimethyl-5-methylidenecyclohexyl)amino]acetate
CID 170760653

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]but-3-enoate?
The IUPAC name of methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]but-3-enoate (CID 114242563) is methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]but-3-enoate.
What is the SMILES notation for methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]but-3-enoate?
The canonical SMILES for methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]but-3-enoate is C=CC(NC1CC(C)(C)CC(C)(C)C1)C(=O)OC.
What is the InChIKey of methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]but-3-enoate?
The InChIKey is IGZLCXAIOLFZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-7-12(13(17)18-6)16-11-8-14(2,3)10-15(4,5)9-11/h7,11-12,16H,1,8-10H2,2-6H3.
What are the key properties of methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]but-3-enoate?
methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]but-3-enoate has a molecular weight of 253.39 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]but-3-enoate is sourced from PubChem (CID 114242563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).