methyl (2S)-2-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate

C14H27NO2 — CID 113359194

IUPACmethyl (2S)-2-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC1CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C14H27NO2/c1-10(12(16)17-6)15-11-7-13(2,3)9-14(4,5)8-11/h10-11,15H,7-9H2,1-6H3/t10-/m0/s1
InChIKeyGTJDLBBTWCTBSW-JTQLQIEISA-N
MW241.37 g/mol
LogP2.74
Rot. Bonds3

About methyl (2S)-2-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate

methyl (2S)-2-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate (PubChem CID 113359194) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is methyl (2S)-2-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate
PubChem CID113359194
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Namemethyl (2S)-2-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC1CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C14H27NO2/c1-10(12(16)17-6)15-11-7-13(2,3)9-14(4,5)8-11/h10-11,15H,7-9H2,1-6H3/t10-/m0/s1
InChIKeyGTJDLBBTWCTBSW-JTQLQIEISA-N
XLogP2.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate (CID 113359194) is methyl (2S)-2-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate is COC(=O)[C@H](C)NC1CC(C)(C)CC(C)(C)C1.
What is the InChIKey of methyl (2S)-2-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate?
The InChIKey is GTJDLBBTWCTBSW-JTQLQIEISA-N. The full InChI is InChI=1S/C14H27NO2/c1-10(12(16)17-6)15-11-7-13(2,3)9-14(4,5)8-11/h10-11,15H,7-9H2,1-6H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate?
methyl (2S)-2-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate has a molecular weight of 241.37 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate is sourced from PubChem (CID 113359194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).