trans-methyl (1R,3R)-3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-2,4-dioxocyclohexane-1-carboxylate

C14H21NO5 — CID 98454927

IUPACtrans-methyl (1R,3R)-3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-2,4-dioxocyclohexane-1-carboxylate
SMILESCCC/C(=N/OCC)[C@@H]1C(=O)CC[C@@H](C(=O)OC)C1=O
InChIInChI=1S/C14H21NO5/c1-4-6-10(15-20-5-2)12-11(16)8-7-9(13(12)17)14(18)19-3/h9,12H,4-8H2,1-3H3/b15-10-/t9-,12-/m1/s1
InChIKeyUJBBPEOBBWTTJS-PGAVIFIDSA-N
MW283.32 g/mol
LogP1.52
Rot. Bonds6

About trans-methyl (1R,3R)-3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-2,4-dioxocyclohexane-1-carboxylate

trans-methyl (1R,3R)-3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-2,4-dioxocyclohexane-1-carboxylate (PubChem CID 98454927) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is trans-methyl (1R,3R)-3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-2,4-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,3R)-3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-2,4-dioxocyclohexane-1-carboxylate
PubChem CID98454927
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Nametrans-methyl (1R,3R)-3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-2,4-dioxocyclohexane-1-carboxylate
SMILESCCC/C(=N/OCC)[C@@H]1C(=O)CC[C@@H](C(=O)OC)C1=O
InChIInChI=1S/C14H21NO5/c1-4-6-10(15-20-5-2)12-11(16)8-7-9(13(12)17)14(18)19-3/h9,12H,4-8H2,1-3H3/b15-10-/t9-,12-/m1/s1
InChIKeyUJBBPEOBBWTTJS-PGAVIFIDSA-N
XLogP1.52
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_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 trans-methyl (1R,3R)-3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-2,4-dioxocyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1R,3R)-3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-2,4-dioxocyclohexane-1-carboxylate (CID 98454927) is trans-methyl (1R,3R)-3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-2,4-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,3R)-3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-2,4-dioxocyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,3R)-3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-2,4-dioxocyclohexane-1-carboxylate is CCC/C(=N/OCC)[C@@H]1C(=O)CC[C@@H](C(=O)OC)C1=O.
What is the InChIKey of trans-methyl (1R,3R)-3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-2,4-dioxocyclohexane-1-carboxylate?
The InChIKey is UJBBPEOBBWTTJS-PGAVIFIDSA-N. The full InChI is InChI=1S/C14H21NO5/c1-4-6-10(15-20-5-2)12-11(16)8-7-9(13(12)17)14(18)19-3/h9,12H,4-8H2,1-3H3/b15-10-/t9-,12-/m1/s1.
What are the key properties of trans-methyl (1R,3R)-3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-2,4-dioxocyclohexane-1-carboxylate?
trans-methyl (1R,3R)-3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-2,4-dioxocyclohexane-1-carboxylate has a molecular weight of 283.32 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,3R)-3-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-2,4-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 98454927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).