tert-butyl 3-hydroxyiminocyclobutane-1-carboxylate

C9H15NO3 — CID 130475858

IUPACtert-butyl 3-hydroxyiminocyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(=NO)C1
InChIInChI=1S/C9H15NO3/c1-9(2,3)13-8(11)6-4-7(5-6)10-12/h6,12H,4-5H2,1-3H3/b10-7-
InChIKeyUPLVDGDNNKTRCE-YFHOEESVSA-N
MW185.22 g/mol
LogP1.57
Rot. Bonds1

About tert-butyl 3-hydroxyiminocyclobutane-1-carboxylate

tert-butyl 3-hydroxyiminocyclobutane-1-carboxylate (PubChem CID 130475858) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is tert-butyl 3-hydroxyiminocyclobutane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxyiminocyclobutane-1-carboxylate
PubChem CID130475858
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nametert-butyl 3-hydroxyiminocyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(=NO)C1
InChIInChI=1S/C9H15NO3/c1-9(2,3)13-8(11)6-4-7(5-6)10-12/h6,12H,4-5H2,1-3H3/b10-7-
InChIKeyUPLVDGDNNKTRCE-YFHOEESVSA-N
XLogP1.57
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

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CID 157212632
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CID 154013086
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CID 161035412
3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
CID 23443973
tert-butyl 4-methylcyclohexane-1-carboxylate
CID 59152157
tert-butyl (3R)-5-oxopyrrolidine-3-carboxylate
CID 124575955
tert-butyl 4-tert-butylsulfinylcyclohexane-1-carboxylate
CID 175169116
tert-butyl (1S)-3-methylidenecyclopentane-1-carboxylate
CID 58332012
trans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid
CID 168800648
tert-butyl thiane-4-carboxylate
CID 118666343
tritert-butyl cyclohexane-1,2,4-tricarboxylate
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tert-butyl 3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]cyclobutane-1-carboxylate chloride
CID 146021727

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxyiminocyclobutane-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxyiminocyclobutane-1-carboxylate (CID 130475858) is tert-butyl 3-hydroxyiminocyclobutane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxyiminocyclobutane-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxyiminocyclobutane-1-carboxylate is CC(C)(C)OC(=O)C1CC(=NO)C1.
What is the InChIKey of tert-butyl 3-hydroxyiminocyclobutane-1-carboxylate?
The InChIKey is UPLVDGDNNKTRCE-YFHOEESVSA-N. The full InChI is InChI=1S/C9H15NO3/c1-9(2,3)13-8(11)6-4-7(5-6)10-12/h6,12H,4-5H2,1-3H3/b10-7-.
What are the key properties of tert-butyl 3-hydroxyiminocyclobutane-1-carboxylate?
tert-butyl 3-hydroxyiminocyclobutane-1-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxyiminocyclobutane-1-carboxylate is sourced from PubChem (CID 130475858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).