tert-butyl 2-[(3-oxocyclopentylidene)amino]acetate

C11H17NO3 — CID 123758716

IUPACtert-butyl 2-[(3-oxocyclopentylidene)amino]acetate
SMILESCC(C)(C)OC(=O)C/N=C1\CCC(=O)C1
InChIInChI=1S/C11H17NO3/c1-11(2,3)15-10(14)7-12-8-4-5-9(13)6-8/h4-7H2,1-3H3/b12-8+
InChIKeyJONHWWMRZQTDPB-XYOKQWHBSA-N
MW211.26 g/mol
LogP1.52
Rot. Bonds2

About tert-butyl 2-[(3-oxocyclopentylidene)amino]acetate

tert-butyl 2-[(3-oxocyclopentylidene)amino]acetate (PubChem CID 123758716) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is tert-butyl 2-[(3-oxocyclopentylidene)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3-oxocyclopentylidene)amino]acetate
PubChem CID123758716
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nametert-butyl 2-[(3-oxocyclopentylidene)amino]acetate
SMILESCC(C)(C)OC(=O)C/N=C1\CCC(=O)C1
InChIInChI=1S/C11H17NO3/c1-11(2,3)15-10(14)7-12-8-4-5-9(13)6-8/h4-7H2,1-3H3/b12-8+
InChIKeyJONHWWMRZQTDPB-XYOKQWHBSA-N
XLogP1.52
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-(cyclopentylideneamino)acetate
CID 58215852
tert-Butyl 2-[(pentan-3-ylidene)amino]acetate
CID 59249456
Tert-butyl 2-[(3-oxocyclohexylidene)amino]acetate
CID 123701676
[2-Methyl-1-(pentan-3-ylideneamino)propan-2-yl] acetate
CID 152456713

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-oxocyclopentylidene)amino]acetate?
The IUPAC name of tert-butyl 2-[(3-oxocyclopentylidene)amino]acetate (CID 123758716) is tert-butyl 2-[(3-oxocyclopentylidene)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3-oxocyclopentylidene)amino]acetate?
The canonical SMILES for tert-butyl 2-[(3-oxocyclopentylidene)amino]acetate is CC(C)(C)OC(=O)C/N=C1\CCC(=O)C1.
What is the InChIKey of tert-butyl 2-[(3-oxocyclopentylidene)amino]acetate?
The InChIKey is JONHWWMRZQTDPB-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H17NO3/c1-11(2,3)15-10(14)7-12-8-4-5-9(13)6-8/h4-7H2,1-3H3/b12-8+.
What are the key properties of tert-butyl 2-[(3-oxocyclopentylidene)amino]acetate?
tert-butyl 2-[(3-oxocyclopentylidene)amino]acetate has a molecular weight of 211.26 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-oxocyclopentylidene)amino]acetate is sourced from PubChem (CID 123758716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).