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

C13H25NO2 — CID 118882284

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-aminopropanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CCN
InChIInChI=1S/C13H25NO2/c1-9(2)11-5-4-10(3)8-12(11)16-13(15)6-7-14/h9-12H,4-8,14H2,1-3H3/t10-,11+,12-/m1/s1
InChIKeyIKUDKIRKMWLYAC-GRYCIOLGSA-N
MW227.35 g/mol
LogP2.34
Rot. Bonds4

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

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-aminopropanoate (PubChem CID 118882284) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-aminopropanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-aminopropanoate
PubChem CID118882284
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-aminopropanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CCN
InChIInChI=1S/C13H25NO2/c1-9(2)11-5-4-10(3)8-12(11)16-13(15)6-7-14/h9-12H,4-8,14H2,1-3H3/t10-,11+,12-/m1/s1
InChIKeyIKUDKIRKMWLYAC-GRYCIOLGSA-N
XLogP2.34
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-aminopropanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-aminopropanoate (CID 118882284) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-aminopropanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-aminopropanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-aminopropanoate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CCN.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-aminopropanoate?
The InChIKey is IKUDKIRKMWLYAC-GRYCIOLGSA-N. The full InChI is InChI=1S/C13H25NO2/c1-9(2)11-5-4-10(3)8-12(11)16-13(15)6-7-14/h9-12H,4-8,14H2,1-3H3/t10-,11+,12-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-aminopropanoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-aminopropanoate has a molecular weight of 227.35 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-aminopropanoate is sourced from PubChem (CID 118882284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).