ethyl (4R,5R)-4-(hydroxymethyl)-5-(6-methoxy-6-oxohexanoyl)-2-oxoimidazolidine-1-carboxylate

C14H22N2O7 — CID 135026251

IUPACethyl (4R,5R)-4-(hydroxymethyl)-5-(6-methoxy-6-oxohexanoyl)-2-oxoimidazolidine-1-carboxylate
SMILESCCOC(=O)N1C(=O)N[C@@H](CO)[C@@H]1C(=O)CCCCC(=O)OC
InChIInChI=1S/C14H22N2O7/c1-3-23-14(21)16-12(9(8-17)15-13(16)20)10(18)6-4-5-7-11(19)22-2/h9,12,17H,3-8H2,1-2H3,(H,15,20)/t9-,12+/m0/s1
InChIKeyRBMADKPUIGLGCL-JOYOIKCWSA-N
MW330.34 g/mol
LogP0.20
Rot. Bonds8

About ethyl (4R,5R)-4-(hydroxymethyl)-5-(6-methoxy-6-oxohexanoyl)-2-oxoimidazolidine-1-carboxylate

ethyl (4R,5R)-4-(hydroxymethyl)-5-(6-methoxy-6-oxohexanoyl)-2-oxoimidazolidine-1-carboxylate (PubChem CID 135026251) has the molecular formula C14H22N2O7 and a molecular weight of 330.34 g/mol. Its IUPAC name is ethyl (4R,5R)-4-(hydroxymethyl)-5-(6-methoxy-6-oxohexanoyl)-2-oxoimidazolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-4-(hydroxymethyl)-5-(6-methoxy-6-oxohexanoyl)-2-oxoimidazolidine-1-carboxylate
PubChem CID135026251
Molecular FormulaC14H22N2O7
Molecular Weight330.34 g/mol
Exact Mass330.14
IUPAC Nameethyl (4R,5R)-4-(hydroxymethyl)-5-(6-methoxy-6-oxohexanoyl)-2-oxoimidazolidine-1-carboxylate
SMILESCCOC(=O)N1C(=O)N[C@@H](CO)[C@@H]1C(=O)CCCCC(=O)OC
InChIInChI=1S/C14H22N2O7/c1-3-23-14(21)16-12(9(8-17)15-13(16)20)10(18)6-4-5-7-11(19)22-2/h9,12,17H,3-8H2,1-2H3,(H,15,20)/t9-,12+/m0/s1
InChIKeyRBMADKPUIGLGCL-JOYOIKCWSA-N
XLogP0.20
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-4-(hydroxymethyl)-5-(6-methoxy-6-oxohexanoyl)-2-oxoimidazolidine-1-carboxylate?
The IUPAC name of ethyl (4R,5R)-4-(hydroxymethyl)-5-(6-methoxy-6-oxohexanoyl)-2-oxoimidazolidine-1-carboxylate (CID 135026251) is ethyl (4R,5R)-4-(hydroxymethyl)-5-(6-methoxy-6-oxohexanoyl)-2-oxoimidazolidine-1-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-4-(hydroxymethyl)-5-(6-methoxy-6-oxohexanoyl)-2-oxoimidazolidine-1-carboxylate?
The canonical SMILES for ethyl (4R,5R)-4-(hydroxymethyl)-5-(6-methoxy-6-oxohexanoyl)-2-oxoimidazolidine-1-carboxylate is CCOC(=O)N1C(=O)N[C@@H](CO)[C@@H]1C(=O)CCCCC(=O)OC.
What is the InChIKey of ethyl (4R,5R)-4-(hydroxymethyl)-5-(6-methoxy-6-oxohexanoyl)-2-oxoimidazolidine-1-carboxylate?
The InChIKey is RBMADKPUIGLGCL-JOYOIKCWSA-N. The full InChI is InChI=1S/C14H22N2O7/c1-3-23-14(21)16-12(9(8-17)15-13(16)20)10(18)6-4-5-7-11(19)22-2/h9,12,17H,3-8H2,1-2H3,(H,15,20)/t9-,12+/m0/s1.
What are the key properties of ethyl (4R,5R)-4-(hydroxymethyl)-5-(6-methoxy-6-oxohexanoyl)-2-oxoimidazolidine-1-carboxylate?
ethyl (4R,5R)-4-(hydroxymethyl)-5-(6-methoxy-6-oxohexanoyl)-2-oxoimidazolidine-1-carboxylate has a molecular weight of 330.34 g/mol, XLogP of 0.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-4-(hydroxymethyl)-5-(6-methoxy-6-oxohexanoyl)-2-oxoimidazolidine-1-carboxylate is sourced from PubChem (CID 135026251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).