[(5E)-5-amino-5-hydroxyiminopentan-2-yl]-tert-butylcarbamic acid

C10H21N3O3 — CID 90004559

IUPAC[(5E)-5-amino-5-hydroxyiminopentan-2-yl]-tert-butylcarbamic acid
SMILESCC(CC/C(N)=N\O)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C10H21N3O3/c1-7(5-6-8(11)12-16)13(9(14)15)10(2,3)4/h7,16H,5-6H2,1-4H3,(H2,11,12)(H,14,15)
InChIKeyAHCAYOGVKNPRBO-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.68
Rot. Bonds4

About [(5E)-5-amino-5-hydroxyiminopentan-2-yl]-tert-butylcarbamic acid

[(5E)-5-amino-5-hydroxyiminopentan-2-yl]-tert-butylcarbamic acid (PubChem CID 90004559) has the molecular formula C10H21N3O3 and a molecular weight of 231.30 g/mol. Its IUPAC name is [(5E)-5-amino-5-hydroxyiminopentan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(5E)-5-amino-5-hydroxyiminopentan-2-yl]-tert-butylcarbamic acid
PubChem CID90004559
Molecular FormulaC10H21N3O3
Molecular Weight231.30 g/mol
Exact Mass231.16
IUPAC Name[(5E)-5-amino-5-hydroxyiminopentan-2-yl]-tert-butylcarbamic acid
SMILESCC(CC/C(N)=N\O)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C10H21N3O3/c1-7(5-6-8(11)12-16)13(9(14)15)10(2,3)4/h7,16H,5-6H2,1-4H3,(H2,11,12)(H,14,15)
InChIKeyAHCAYOGVKNPRBO-UHFFFAOYSA-N
XLogP1.68
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5E)-5-amino-5-hydroxyiminopentan-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [(5E)-5-amino-5-hydroxyiminopentan-2-yl]-tert-butylcarbamic acid (CID 90004559) is [(5E)-5-amino-5-hydroxyiminopentan-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(5E)-5-amino-5-hydroxyiminopentan-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(5E)-5-amino-5-hydroxyiminopentan-2-yl]-tert-butylcarbamic acid is CC(CC/C(N)=N\O)N(C(=O)O)C(C)(C)C.
What is the InChIKey of [(5E)-5-amino-5-hydroxyiminopentan-2-yl]-tert-butylcarbamic acid?
The InChIKey is AHCAYOGVKNPRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O3/c1-7(5-6-8(11)12-16)13(9(14)15)10(2,3)4/h7,16H,5-6H2,1-4H3,(H2,11,12)(H,14,15).
What are the key properties of [(5E)-5-amino-5-hydroxyiminopentan-2-yl]-tert-butylcarbamic acid?
[(5E)-5-amino-5-hydroxyiminopentan-2-yl]-tert-butylcarbamic acid has a molecular weight of 231.30 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-5-amino-5-hydroxyiminopentan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 90004559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).