ethyl (3R)-3-[(2-carbamoylbutylideneamino)methyl]hexanoate

C14H26N2O3 — CID 134580601

IUPACethyl (3R)-3-[(2-carbamoylbutylideneamino)methyl]hexanoate
SMILESCCC[C@@H](C/N=C/C(CC)C(N)=O)CC(=O)OCC
InChIInChI=1S/C14H26N2O3/c1-4-7-11(8-13(17)19-6-3)9-16-10-12(5-2)14(15)18/h10-12H,4-9H2,1-3H3,(H2,15,18)/b16-10+/t11-,12?/m1/s1
InChIKeyVIJUQGCLLLTGTE-TVJDIXTISA-N
MW270.37 g/mol
LogP1.94
Rot. Bonds10

About ethyl (3R)-3-[(2-carbamoylbutylideneamino)methyl]hexanoate

ethyl (3R)-3-[(2-carbamoylbutylideneamino)methyl]hexanoate (PubChem CID 134580601) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is ethyl (3R)-3-[(2-carbamoylbutylideneamino)methyl]hexanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[(2-carbamoylbutylideneamino)methyl]hexanoate
PubChem CID134580601
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Nameethyl (3R)-3-[(2-carbamoylbutylideneamino)methyl]hexanoate
SMILESCCC[C@@H](C/N=C/C(CC)C(N)=O)CC(=O)OCC
InChIInChI=1S/C14H26N2O3/c1-4-7-11(8-13(17)19-6-3)9-16-10-12(5-2)14(15)18/h10-12H,4-9H2,1-3H3,(H2,15,18)/b16-10+/t11-,12?/m1/s1
InChIKeyVIJUQGCLLLTGTE-TVJDIXTISA-N
XLogP1.94
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(2-carbamoylbutylideneamino)methyl]hexanoate?
The IUPAC name of ethyl (3R)-3-[(2-carbamoylbutylideneamino)methyl]hexanoate (CID 134580601) is ethyl (3R)-3-[(2-carbamoylbutylideneamino)methyl]hexanoate.
What is the SMILES notation for ethyl (3R)-3-[(2-carbamoylbutylideneamino)methyl]hexanoate?
The canonical SMILES for ethyl (3R)-3-[(2-carbamoylbutylideneamino)methyl]hexanoate is CCC[C@@H](C/N=C/C(CC)C(N)=O)CC(=O)OCC.
What is the InChIKey of ethyl (3R)-3-[(2-carbamoylbutylideneamino)methyl]hexanoate?
The InChIKey is VIJUQGCLLLTGTE-TVJDIXTISA-N. The full InChI is InChI=1S/C14H26N2O3/c1-4-7-11(8-13(17)19-6-3)9-16-10-12(5-2)14(15)18/h10-12H,4-9H2,1-3H3,(H2,15,18)/b16-10+/t11-,12?/m1/s1.
What are the key properties of ethyl (3R)-3-[(2-carbamoylbutylideneamino)methyl]hexanoate?
ethyl (3R)-3-[(2-carbamoylbutylideneamino)methyl]hexanoate has a molecular weight of 270.37 g/mol, XLogP of 1.94, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(2-carbamoylbutylideneamino)methyl]hexanoate is sourced from PubChem (CID 134580601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).