tert-butyl 4-amino-2-(hydroxymethyl)butanoate

C9H19NO3 — CID 76538653

IUPACtert-butyl 4-amino-2-(hydroxymethyl)butanoate
SMILESCC(C)(C)OC(=O)C(CO)CCN
InChIInChI=1S/C9H19NO3/c1-9(2,3)13-8(12)7(6-11)4-5-10/h7,11H,4-6,10H2,1-3H3
InChIKeyOLIMDOQPRKONCO-UHFFFAOYSA-N
MW189.25 g/mol
LogP0.29
Rot. Bonds4

About tert-butyl 4-amino-2-(hydroxymethyl)butanoate

tert-butyl 4-amino-2-(hydroxymethyl)butanoate (PubChem CID 76538653) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is tert-butyl 4-amino-2-(hydroxymethyl)butanoate.

Molecular Properties

Compound Nametert-butyl 4-amino-2-(hydroxymethyl)butanoate
PubChem CID76538653
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Nametert-butyl 4-amino-2-(hydroxymethyl)butanoate
SMILESCC(C)(C)OC(=O)C(CO)CCN
InChIInChI=1S/C9H19NO3/c1-9(2,3)13-8(12)7(6-11)4-5-10/h7,11H,4-6,10H2,1-3H3
InChIKeyOLIMDOQPRKONCO-UHFFFAOYSA-N
XLogP0.29
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-2-(hydroxymethyl)butanoate?
The IUPAC name of tert-butyl 4-amino-2-(hydroxymethyl)butanoate (CID 76538653) is tert-butyl 4-amino-2-(hydroxymethyl)butanoate.
What is the SMILES notation for tert-butyl 4-amino-2-(hydroxymethyl)butanoate?
The canonical SMILES for tert-butyl 4-amino-2-(hydroxymethyl)butanoate is CC(C)(C)OC(=O)C(CO)CCN.
What is the InChIKey of tert-butyl 4-amino-2-(hydroxymethyl)butanoate?
The InChIKey is OLIMDOQPRKONCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3/c1-9(2,3)13-8(12)7(6-11)4-5-10/h7,11H,4-6,10H2,1-3H3.
What are the key properties of tert-butyl 4-amino-2-(hydroxymethyl)butanoate?
tert-butyl 4-amino-2-(hydroxymethyl)butanoate has a molecular weight of 189.25 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-2-(hydroxymethyl)butanoate is sourced from PubChem (CID 76538653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).