[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-amino-2-methylpropanoate

C14H27NO2 — CID 11499697

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-amino-2-methylpropanoate
SMILESCC(CN)C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C14H27NO2/c1-9(2)12-6-5-10(3)7-13(12)17-14(16)11(4)8-15/h9-13H,5-8,15H2,1-4H3/t10-,11?,12+,13-/m0/s1
InChIKeyNUNZMRXXSKEKSP-USLXRJLDSA-N
MW241.37 g/mol
LogP2.59
Rot. Bonds4

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-amino-2-methylpropanoate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-amino-2-methylpropanoate (PubChem CID 11499697) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-amino-2-methylpropanoate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-amino-2-methylpropanoate
PubChem CID11499697
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-amino-2-methylpropanoate
SMILESCC(CN)C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C14H27NO2/c1-9(2)12-6-5-10(3)7-13(12)17-14(16)11(4)8-15/h9-13H,5-8,15H2,1-4H3/t10-,11?,12+,13-/m0/s1
InChIKeyNUNZMRXXSKEKSP-USLXRJLDSA-N
XLogP2.59
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-amino-2-methylpropanoate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-amino-2-methylpropanoate (CID 11499697) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-amino-2-methylpropanoate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-amino-2-methylpropanoate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-amino-2-methylpropanoate is CC(CN)C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-amino-2-methylpropanoate?
The InChIKey is NUNZMRXXSKEKSP-USLXRJLDSA-N. The full InChI is InChI=1S/C14H27NO2/c1-9(2)12-6-5-10(3)7-13(12)17-14(16)11(4)8-15/h9-13H,5-8,15H2,1-4H3/t10-,11?,12+,13-/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-amino-2-methylpropanoate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-amino-2-methylpropanoate has a molecular weight of 241.37 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-amino-2-methylpropanoate is sourced from PubChem (CID 11499697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).