ethyl (2S)-3-methyl-2-[(2-methylcyclohexylidene)amino]butanoate

C14H25NO2 — CID 101179666

IUPACethyl (2S)-3-methyl-2-[(2-methylcyclohexylidene)amino]butanoate
SMILESCCOC(=O)[C@@H](/N=C1\CCCCC1C)C(C)C
InChIInChI=1S/C14H25NO2/c1-5-17-14(16)13(10(2)3)15-12-9-7-6-8-11(12)4/h10-11,13H,5-9H2,1-4H3/b15-12+/t11?,13-/m0/s1
InChIKeyONCFJONTRBTOPD-ICUHZXSQSA-N
MW239.36 g/mol
LogP3.23
Rot. Bonds4

About ethyl (2S)-3-methyl-2-[(2-methylcyclohexylidene)amino]butanoate

ethyl (2S)-3-methyl-2-[(2-methylcyclohexylidene)amino]butanoate (PubChem CID 101179666) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is ethyl (2S)-3-methyl-2-[(2-methylcyclohexylidene)amino]butanoate.

Molecular Properties

Compound Nameethyl (2S)-3-methyl-2-[(2-methylcyclohexylidene)amino]butanoate
PubChem CID101179666
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Nameethyl (2S)-3-methyl-2-[(2-methylcyclohexylidene)amino]butanoate
SMILESCCOC(=O)[C@@H](/N=C1\CCCCC1C)C(C)C
InChIInChI=1S/C14H25NO2/c1-5-17-14(16)13(10(2)3)15-12-9-7-6-8-11(12)4/h10-11,13H,5-9H2,1-4H3/b15-12+/t11?,13-/m0/s1
InChIKeyONCFJONTRBTOPD-ICUHZXSQSA-N
XLogP3.23
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-methyl-2-[(2-methylcyclohexylidene)amino]butanoate?
The IUPAC name of ethyl (2S)-3-methyl-2-[(2-methylcyclohexylidene)amino]butanoate (CID 101179666) is ethyl (2S)-3-methyl-2-[(2-methylcyclohexylidene)amino]butanoate.
What is the SMILES notation for ethyl (2S)-3-methyl-2-[(2-methylcyclohexylidene)amino]butanoate?
The canonical SMILES for ethyl (2S)-3-methyl-2-[(2-methylcyclohexylidene)amino]butanoate is CCOC(=O)[C@@H](/N=C1\CCCCC1C)C(C)C.
What is the InChIKey of ethyl (2S)-3-methyl-2-[(2-methylcyclohexylidene)amino]butanoate?
The InChIKey is ONCFJONTRBTOPD-ICUHZXSQSA-N. The full InChI is InChI=1S/C14H25NO2/c1-5-17-14(16)13(10(2)3)15-12-9-7-6-8-11(12)4/h10-11,13H,5-9H2,1-4H3/b15-12+/t11?,13-/m0/s1.
What are the key properties of ethyl (2S)-3-methyl-2-[(2-methylcyclohexylidene)amino]butanoate?
ethyl (2S)-3-methyl-2-[(2-methylcyclohexylidene)amino]butanoate has a molecular weight of 239.36 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-methyl-2-[(2-methylcyclohexylidene)amino]butanoate is sourced from PubChem (CID 101179666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).