tert-butyl 3-amino-3-hydroxyiminopropanoate

C7H14N2O3 — CID 76589802

IUPACtert-butyl 3-amino-3-hydroxyiminopropanoate
SMILESCC(C)(C)OC(=O)CC(N)=NO
InChIInChI=1S/C7H14N2O3/c1-7(2,3)12-6(10)4-5(8)9-11/h11H,4H2,1-3H3,(H2,8,9)
InChIKeyAKHKDZQXAXCAOZ-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.46
Rot. Bonds2

About tert-butyl 3-amino-3-hydroxyiminopropanoate

tert-butyl 3-amino-3-hydroxyiminopropanoate (PubChem CID 76589802) has the molecular formula C7H14N2O3 and a molecular weight of 174.20 g/mol. Its IUPAC name is tert-butyl 3-amino-3-hydroxyiminopropanoate.

Molecular Properties

Compound Nametert-butyl 3-amino-3-hydroxyiminopropanoate
PubChem CID76589802
Molecular FormulaC7H14N2O3
Molecular Weight174.20 g/mol
Exact Mass174.10
IUPAC Nametert-butyl 3-amino-3-hydroxyiminopropanoate
SMILESCC(C)(C)OC(=O)CC(N)=NO
InChIInChI=1S/C7H14N2O3/c1-7(2,3)12-6(10)4-5(8)9-11/h11H,4H2,1-3H3,(H2,8,9)
InChIKeyAKHKDZQXAXCAOZ-UHFFFAOYSA-N
XLogP0.46
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.46
H-Bond Donors ≤ 52
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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Related Compounds

tert-butyl 3-amino-3-methyliminopropanoate;ethane
CID 142912028
tert-butyl 2-[4-(2-amino-2-hydroxyiminoethyl)phenyl]acetate
CID 129497400
tert-butyl 2-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]phenyl]acetate
CID 121207700
tert-butyl 3-amino-3-oxopropanoate;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 161137810
tert-butyl (4Z)-4-amino-4-(aminohydrazinylidene)butanoate
CID 134372105
3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate
CID 141468751
tert-butyl N-[(2R,4Z)-4-amino-4-hydroxyiminobutan-2-yl]carbamate
CID 94527750
tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661
tert-butyl N-[(1E)-1-amino-1-hydroxyimino-2-methylpropan-2-yl]carbamate
CID 56828012
tert-butyl N-[(1Z,3S)-1-amino-1-hydroxyimino-4-methylpentan-3-yl]carbamate
CID 138708705
N'-hydroxy-3-oxobutanimidamide
CID 23339865
tert-butyl propanoate;hydrobromide
CID 172778720

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-3-hydroxyiminopropanoate?
The IUPAC name of tert-butyl 3-amino-3-hydroxyiminopropanoate (CID 76589802) is tert-butyl 3-amino-3-hydroxyiminopropanoate.
What is the SMILES notation for tert-butyl 3-amino-3-hydroxyiminopropanoate?
The canonical SMILES for tert-butyl 3-amino-3-hydroxyiminopropanoate is CC(C)(C)OC(=O)CC(N)=NO.
What is the InChIKey of tert-butyl 3-amino-3-hydroxyiminopropanoate?
The InChIKey is AKHKDZQXAXCAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O3/c1-7(2,3)12-6(10)4-5(8)9-11/h11H,4H2,1-3H3,(H2,8,9).
What are the key properties of tert-butyl 3-amino-3-hydroxyiminopropanoate?
tert-butyl 3-amino-3-hydroxyiminopropanoate has a molecular weight of 174.20 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-3-hydroxyiminopropanoate is sourced from PubChem (CID 76589802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).