(3-amino-3-hydroxyiminopropyl)-tert-butylcarbamic acid

C8H17N3O3 — CID 87562227

IUPAC(3-amino-3-hydroxyiminopropyl)-tert-butylcarbamic acid
SMILESCC(C)(C)N(CCC(N)=NO)C(=O)O
InChIInChI=1S/C8H17N3O3/c1-8(2,3)11(7(12)13)5-4-6(9)10-14/h14H,4-5H2,1-3H3,(H2,9,10)(H,12,13)
InChIKeyFPJYTJQPWNTUKE-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.90
Rot. Bonds3

About (3-amino-3-hydroxyiminopropyl)-tert-butylcarbamic acid

(3-amino-3-hydroxyiminopropyl)-tert-butylcarbamic acid (PubChem CID 87562227) has the molecular formula C8H17N3O3 and a molecular weight of 203.24 g/mol. Its IUPAC name is (3-amino-3-hydroxyiminopropyl)-tert-butylcarbamic acid.

Molecular Properties

Compound Name(3-amino-3-hydroxyiminopropyl)-tert-butylcarbamic acid
PubChem CID87562227
Molecular FormulaC8H17N3O3
Molecular Weight203.24 g/mol
Exact Mass203.13
IUPAC Name(3-amino-3-hydroxyiminopropyl)-tert-butylcarbamic acid
SMILESCC(C)(C)N(CCC(N)=NO)C(=O)O
InChIInChI=1S/C8H17N3O3/c1-8(2,3)11(7(12)13)5-4-6(9)10-14/h14H,4-5H2,1-3H3,(H2,9,10)(H,12,13)
InChIKeyFPJYTJQPWNTUKE-UHFFFAOYSA-N
XLogP0.90
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.90
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 (3-amino-3-hydroxyiminopropyl)-tert-butylcarbamic acid?
The IUPAC name of (3-amino-3-hydroxyiminopropyl)-tert-butylcarbamic acid (CID 87562227) is (3-amino-3-hydroxyiminopropyl)-tert-butylcarbamic acid.
What is the SMILES notation for (3-amino-3-hydroxyiminopropyl)-tert-butylcarbamic acid?
The canonical SMILES for (3-amino-3-hydroxyiminopropyl)-tert-butylcarbamic acid is CC(C)(C)N(CCC(N)=NO)C(=O)O.
What is the InChIKey of (3-amino-3-hydroxyiminopropyl)-tert-butylcarbamic acid?
The InChIKey is FPJYTJQPWNTUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O3/c1-8(2,3)11(7(12)13)5-4-6(9)10-14/h14H,4-5H2,1-3H3,(H2,9,10)(H,12,13).
What are the key properties of (3-amino-3-hydroxyiminopropyl)-tert-butylcarbamic acid?
(3-amino-3-hydroxyiminopropyl)-tert-butylcarbamic acid has a molecular weight of 203.24 g/mol, XLogP of 0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-hydroxyiminopropyl)-tert-butylcarbamic acid is sourced from PubChem (CID 87562227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).