(4-methylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate

C12H23NO3 — CID 66002585

IUPAC(4-methylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate
SMILESCC1CCC(OC(=O)CC(C)(O)CN)CC1
InChIInChI=1S/C12H23NO3/c1-9-3-5-10(6-4-9)16-11(14)7-12(2,15)8-13/h9-10,15H,3-8,13H2,1-2H3
InChIKeyKFNWPAIJNJPKTJ-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.21
Rot. Bonds4

About (4-methylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate

(4-methylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate (PubChem CID 66002585) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is (4-methylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate
PubChem CID66002585
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name(4-methylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate
SMILESCC1CCC(OC(=O)CC(C)(O)CN)CC1
InChIInChI=1S/C12H23NO3/c1-9-3-5-10(6-4-9)16-11(14)7-12(2,15)8-13/h9-10,15H,3-8,13H2,1-2H3
InChIKeyKFNWPAIJNJPKTJ-UHFFFAOYSA-N
XLogP1.21
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate?
The IUPAC name of (4-methylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate (CID 66002585) is (4-methylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate.
What is the SMILES notation for (4-methylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate?
The canonical SMILES for (4-methylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate is CC1CCC(OC(=O)CC(C)(O)CN)CC1.
What is the InChIKey of (4-methylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate?
The InChIKey is KFNWPAIJNJPKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9-3-5-10(6-4-9)16-11(14)7-12(2,15)8-13/h9-10,15H,3-8,13H2,1-2H3.
What are the key properties of (4-methylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate?
(4-methylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate has a molecular weight of 229.32 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 4-amino-3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 66002585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).