tert-butyl N-[(3E)-3-amino-3-hydroxyiminopropyl]carbamate

C8H17N3O3 — CID 54592521

IUPACtert-butyl N-[(3E)-3-amino-3-hydroxyiminopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC/C(N)=N\O
InChIInChI=1S/C8H17N3O3/c1-8(2,3)14-7(12)10-5-4-6(9)11-13/h13H,4-5H2,1-3H3,(H2,9,11)(H,10,12)
InChIKeyUTRZCIJAPSBNIF-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.65
Rot. Bonds3

About tert-butyl N-[(3E)-3-amino-3-hydroxyiminopropyl]carbamate

tert-butyl N-[(3E)-3-amino-3-hydroxyiminopropyl]carbamate (PubChem CID 54592521) has the molecular formula C8H17N3O3 and a molecular weight of 203.24 g/mol. Its IUPAC name is tert-butyl N-[(3E)-3-amino-3-hydroxyiminopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3E)-3-amino-3-hydroxyiminopropyl]carbamate
PubChem CID54592521
Molecular FormulaC8H17N3O3
Molecular Weight203.24 g/mol
Exact Mass203.13
IUPAC Nametert-butyl N-[(3E)-3-amino-3-hydroxyiminopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC/C(N)=N\O
InChIInChI=1S/C8H17N3O3/c1-8(2,3)14-7(12)10-5-4-6(9)11-13/h13H,4-5H2,1-3H3,(H2,9,11)(H,10,12)
InChIKeyUTRZCIJAPSBNIF-UHFFFAOYSA-N
XLogP0.65
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 tert-butyl N-[(3E)-3-amino-3-hydroxyiminopropyl]carbamate?
The IUPAC name of tert-butyl N-[(3E)-3-amino-3-hydroxyiminopropyl]carbamate (CID 54592521) is tert-butyl N-[(3E)-3-amino-3-hydroxyiminopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3E)-3-amino-3-hydroxyiminopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(3E)-3-amino-3-hydroxyiminopropyl]carbamate is CC(C)(C)OC(=O)NCC/C(N)=N\O.
What is the InChIKey of tert-butyl N-[(3E)-3-amino-3-hydroxyiminopropyl]carbamate?
The InChIKey is UTRZCIJAPSBNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O3/c1-8(2,3)14-7(12)10-5-4-6(9)11-13/h13H,4-5H2,1-3H3,(H2,9,11)(H,10,12).
What are the key properties of tert-butyl N-[(3E)-3-amino-3-hydroxyiminopropyl]carbamate?
tert-butyl N-[(3E)-3-amino-3-hydroxyiminopropyl]carbamate has a molecular weight of 203.24 g/mol, XLogP of 0.65, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3E)-3-amino-3-hydroxyiminopropyl]carbamate is sourced from PubChem (CID 54592521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).