cyclobutyl 4-amino-3-hydroxy-3-methylbutanoate

C9H17NO3 — CID 66000798

IUPACcyclobutyl 4-amino-3-hydroxy-3-methylbutanoate
SMILESCC(O)(CN)CC(=O)OC1CCC1
InChIInChI=1S/C9H17NO3/c1-9(12,6-10)5-8(11)13-7-3-2-4-7/h7,12H,2-6,10H2,1H3
InChIKeyZQVYFNXAGAUDKQ-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.18
Rot. Bonds4

About cyclobutyl 4-amino-3-hydroxy-3-methylbutanoate

cyclobutyl 4-amino-3-hydroxy-3-methylbutanoate (PubChem CID 66000798) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is cyclobutyl 4-amino-3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Namecyclobutyl 4-amino-3-hydroxy-3-methylbutanoate
PubChem CID66000798
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namecyclobutyl 4-amino-3-hydroxy-3-methylbutanoate
SMILESCC(O)(CN)CC(=O)OC1CCC1
InChIInChI=1S/C9H17NO3/c1-9(12,6-10)5-8(11)13-7-3-2-4-7/h7,12H,2-6,10H2,1H3
InChIKeyZQVYFNXAGAUDKQ-UHFFFAOYSA-N
XLogP0.18
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl 4-amino-3-hydroxy-3-methylbutanoate?
The IUPAC name of cyclobutyl 4-amino-3-hydroxy-3-methylbutanoate (CID 66000798) is cyclobutyl 4-amino-3-hydroxy-3-methylbutanoate.
What is the SMILES notation for cyclobutyl 4-amino-3-hydroxy-3-methylbutanoate?
The canonical SMILES for cyclobutyl 4-amino-3-hydroxy-3-methylbutanoate is CC(O)(CN)CC(=O)OC1CCC1.
What is the InChIKey of cyclobutyl 4-amino-3-hydroxy-3-methylbutanoate?
The InChIKey is ZQVYFNXAGAUDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-9(12,6-10)5-8(11)13-7-3-2-4-7/h7,12H,2-6,10H2,1H3.
What are the key properties of cyclobutyl 4-amino-3-hydroxy-3-methylbutanoate?
cyclobutyl 4-amino-3-hydroxy-3-methylbutanoate has a molecular weight of 187.24 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 4-amino-3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 66000798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).