4-[[(1R,3R)-3-benzoyl-2,6-dioxocyclohexyl]methylideneamino]butanoate

C18H18NO5- — CID 7203815

IUPAC4-[[(1R,3R)-3-benzoyl-2,6-dioxocyclohexyl]methylideneamino]butanoate
SMILESO=C([O-])CCC/N=C/[C@@H]1C(=O)CC[C@@H](C(=O)c2ccccc2)C1=O
InChIInChI=1S/C18H19NO5/c20-15-9-8-13(17(23)12-5-2-1-3-6-12)18(24)14(15)11-19-10-4-7-16(21)22/h1-3,5-6,11,13-14H,4,7-10H2,(H,21,22)/p-1/b19-11+/t13-,14+/m0/s1
InChIKeyHSTZTQGUUYBARN-ZBGMRHGXSA-M
MW328.34 g/mol
LogP0.63
Rot. Bonds7

About 4-[[(1R,3R)-3-benzoyl-2,6-dioxocyclohexyl]methylideneamino]butanoate

4-[[(1R,3R)-3-benzoyl-2,6-dioxocyclohexyl]methylideneamino]butanoate (PubChem CID 7203815) has the molecular formula C18H18NO5- and a molecular weight of 328.34 g/mol. Its IUPAC name is 4-[[(1R,3R)-3-benzoyl-2,6-dioxocyclohexyl]methylideneamino]butanoate.

Molecular Properties

Compound Name4-[[(1R,3R)-3-benzoyl-2,6-dioxocyclohexyl]methylideneamino]butanoate
PubChem CID7203815
Molecular FormulaC18H18NO5-
Molecular Weight328.34 g/mol
Exact Mass328.12
IUPAC Name4-[[(1R,3R)-3-benzoyl-2,6-dioxocyclohexyl]methylideneamino]butanoate
SMILESO=C([O-])CCC/N=C/[C@@H]1C(=O)CC[C@@H](C(=O)c2ccccc2)C1=O
InChIInChI=1S/C18H19NO5/c20-15-9-8-13(17(23)12-5-2-1-3-6-12)18(24)14(15)11-19-10-4-7-16(21)22/h1-3,5-6,11,13-14H,4,7-10H2,(H,21,22)/p-1/b19-11+/t13-,14+/m0/s1
InChIKeyHSTZTQGUUYBARN-ZBGMRHGXSA-M
XLogP0.63
TPSA103.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 50.63
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3R)-3-benzoyl-2,6-dioxocyclohexyl]methylideneamino]butanoate?
The IUPAC name of 4-[[(1R,3R)-3-benzoyl-2,6-dioxocyclohexyl]methylideneamino]butanoate (CID 7203815) is 4-[[(1R,3R)-3-benzoyl-2,6-dioxocyclohexyl]methylideneamino]butanoate.
What is the SMILES notation for 4-[[(1R,3R)-3-benzoyl-2,6-dioxocyclohexyl]methylideneamino]butanoate?
The canonical SMILES for 4-[[(1R,3R)-3-benzoyl-2,6-dioxocyclohexyl]methylideneamino]butanoate is O=C([O-])CCC/N=C/[C@@H]1C(=O)CC[C@@H](C(=O)c2ccccc2)C1=O.
What is the InChIKey of 4-[[(1R,3R)-3-benzoyl-2,6-dioxocyclohexyl]methylideneamino]butanoate?
The InChIKey is HSTZTQGUUYBARN-ZBGMRHGXSA-M. The full InChI is InChI=1S/C18H19NO5/c20-15-9-8-13(17(23)12-5-2-1-3-6-12)18(24)14(15)11-19-10-4-7-16(21)22/h1-3,5-6,11,13-14H,4,7-10H2,(H,21,22)/p-1/b19-11+/t13-,14+/m0/s1.
What are the key properties of 4-[[(1R,3R)-3-benzoyl-2,6-dioxocyclohexyl]methylideneamino]butanoate?
4-[[(1R,3R)-3-benzoyl-2,6-dioxocyclohexyl]methylideneamino]butanoate has a molecular weight of 328.34 g/mol, XLogP of 0.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3R)-3-benzoyl-2,6-dioxocyclohexyl]methylideneamino]butanoate is sourced from PubChem (CID 7203815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).