methyl 2-[(1S)-5-amino-2,2-dimethylcyclohexyl]acetate

C11H21NO2 — CID 135059297

IUPACmethyl 2-[(1S)-5-amino-2,2-dimethylcyclohexyl]acetate
SMILESCOC(=O)C[C@@H]1CC(N)CCC1(C)C
InChIInChI=1S/C11H21NO2/c1-11(2)5-4-9(12)6-8(11)7-10(13)14-3/h8-9H,4-7,12H2,1-3H3/t8-,9?/m0/s1
InChIKeyOKTYZUABANKKFD-IENPIDJESA-N
MW199.29 g/mol
LogP1.70
Rot. Bonds2

About methyl 2-[(1S)-5-amino-2,2-dimethylcyclohexyl]acetate

methyl 2-[(1S)-5-amino-2,2-dimethylcyclohexyl]acetate (PubChem CID 135059297) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is methyl 2-[(1S)-5-amino-2,2-dimethylcyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S)-5-amino-2,2-dimethylcyclohexyl]acetate
PubChem CID135059297
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Namemethyl 2-[(1S)-5-amino-2,2-dimethylcyclohexyl]acetate
SMILESCOC(=O)C[C@@H]1CC(N)CCC1(C)C
InChIInChI=1S/C11H21NO2/c1-11(2)5-4-9(12)6-8(11)7-10(13)14-3/h8-9H,4-7,12H2,1-3H3/t8-,9?/m0/s1
InChIKeyOKTYZUABANKKFD-IENPIDJESA-N
XLogP1.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-5-amino-2,2-dimethylcyclohexyl]acetate?
The IUPAC name of methyl 2-[(1S)-5-amino-2,2-dimethylcyclohexyl]acetate (CID 135059297) is methyl 2-[(1S)-5-amino-2,2-dimethylcyclohexyl]acetate.
What is the SMILES notation for methyl 2-[(1S)-5-amino-2,2-dimethylcyclohexyl]acetate?
The canonical SMILES for methyl 2-[(1S)-5-amino-2,2-dimethylcyclohexyl]acetate is COC(=O)C[C@@H]1CC(N)CCC1(C)C.
What is the InChIKey of methyl 2-[(1S)-5-amino-2,2-dimethylcyclohexyl]acetate?
The InChIKey is OKTYZUABANKKFD-IENPIDJESA-N. The full InChI is InChI=1S/C11H21NO2/c1-11(2)5-4-9(12)6-8(11)7-10(13)14-3/h8-9H,4-7,12H2,1-3H3/t8-,9?/m0/s1.
What are the key properties of methyl 2-[(1S)-5-amino-2,2-dimethylcyclohexyl]acetate?
methyl 2-[(1S)-5-amino-2,2-dimethylcyclohexyl]acetate has a molecular weight of 199.29 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-5-amino-2,2-dimethylcyclohexyl]acetate is sourced from PubChem (CID 135059297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).