trans-methyl (1R,3S,4Z)-3-butanoyl-2-oxo-4-prop-2-enoxyiminocyclohexane-1-carboxylate

C15H21NO5 — CID 98389767

IUPACtrans-methyl (1R,3S,4Z)-3-butanoyl-2-oxo-4-prop-2-enoxyiminocyclohexane-1-carboxylate
SMILESC=CCO/N=C1/CC[C@@H](C(=O)OC)C(=O)[C@@H]1C(=O)CCC
InChIInChI=1S/C15H21NO5/c1-4-6-12(17)13-11(16-21-9-5-2)8-7-10(14(13)18)15(19)20-3/h5,10,13H,2,4,6-9H2,1,3H3/b16-11-/t10-,13+/m1/s1
InChIKeyAJEGLIMKSFLHED-GUUIMHJCSA-N
MW295.33 g/mol
LogP1.68
Rot. Bonds7

About trans-methyl (1R,3S,4Z)-3-butanoyl-2-oxo-4-prop-2-enoxyiminocyclohexane-1-carboxylate

trans-methyl (1R,3S,4Z)-3-butanoyl-2-oxo-4-prop-2-enoxyiminocyclohexane-1-carboxylate (PubChem CID 98389767) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is trans-methyl (1R,3S,4Z)-3-butanoyl-2-oxo-4-prop-2-enoxyiminocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,3S,4Z)-3-butanoyl-2-oxo-4-prop-2-enoxyiminocyclohexane-1-carboxylate
PubChem CID98389767
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Nametrans-methyl (1R,3S,4Z)-3-butanoyl-2-oxo-4-prop-2-enoxyiminocyclohexane-1-carboxylate
SMILESC=CCO/N=C1/CC[C@@H](C(=O)OC)C(=O)[C@@H]1C(=O)CCC
InChIInChI=1S/C15H21NO5/c1-4-6-12(17)13-11(16-21-9-5-2)8-7-10(14(13)18)15(19)20-3/h5,10,13H,2,4,6-9H2,1,3H3/b16-11-/t10-,13+/m1/s1
InChIKeyAJEGLIMKSFLHED-GUUIMHJCSA-N
XLogP1.68
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 trans-methyl (1R,3S,4Z)-3-butanoyl-2-oxo-4-prop-2-enoxyiminocyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1R,3S,4Z)-3-butanoyl-2-oxo-4-prop-2-enoxyiminocyclohexane-1-carboxylate (CID 98389767) is trans-methyl (1R,3S,4Z)-3-butanoyl-2-oxo-4-prop-2-enoxyiminocyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,3S,4Z)-3-butanoyl-2-oxo-4-prop-2-enoxyiminocyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,3S,4Z)-3-butanoyl-2-oxo-4-prop-2-enoxyiminocyclohexane-1-carboxylate is C=CCO/N=C1/CC[C@@H](C(=O)OC)C(=O)[C@@H]1C(=O)CCC.
What is the InChIKey of trans-methyl (1R,3S,4Z)-3-butanoyl-2-oxo-4-prop-2-enoxyiminocyclohexane-1-carboxylate?
The InChIKey is AJEGLIMKSFLHED-GUUIMHJCSA-N. The full InChI is InChI=1S/C15H21NO5/c1-4-6-12(17)13-11(16-21-9-5-2)8-7-10(14(13)18)15(19)20-3/h5,10,13H,2,4,6-9H2,1,3H3/b16-11-/t10-,13+/m1/s1.
What are the key properties of trans-methyl (1R,3S,4Z)-3-butanoyl-2-oxo-4-prop-2-enoxyiminocyclohexane-1-carboxylate?
trans-methyl (1R,3S,4Z)-3-butanoyl-2-oxo-4-prop-2-enoxyiminocyclohexane-1-carboxylate has a molecular weight of 295.33 g/mol, XLogP of 1.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,3S,4Z)-3-butanoyl-2-oxo-4-prop-2-enoxyiminocyclohexane-1-carboxylate is sourced from PubChem (CID 98389767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).