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

C12H19NO3 — CID 123701676

IUPACtert-butyl 2-[(3-oxocyclohexylidene)amino]acetate
SMILESCC(C)(C)OC(=O)C/N=C1\CCCC(=O)C1
InChIInChI=1S/C12H19NO3/c1-12(2,3)16-11(15)8-13-9-5-4-6-10(14)7-9/h4-8H2,1-3H3/b13-9+
InChIKeyMJHNIULJHKMOHP-UKTHLTGXSA-N
MW225.29 g/mol
LogP1.91
Rot. Bonds2

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

tert-butyl 2-[(3-oxocyclohexylidene)amino]acetate (PubChem CID 123701676) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl 2-[(3-oxocyclohexylidene)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3-oxocyclohexylidene)amino]acetate
PubChem CID123701676
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl 2-[(3-oxocyclohexylidene)amino]acetate
SMILESCC(C)(C)OC(=O)C/N=C1\CCCC(=O)C1
InChIInChI=1S/C12H19NO3/c1-12(2,3)16-11(15)8-13-9-5-4-6-10(14)7-9/h4-8H2,1-3H3/b13-9+
InChIKeyMJHNIULJHKMOHP-UKTHLTGXSA-N
XLogP1.91
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.91
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-[(4,4-difluorocyclohexylidene)amino]acetate;4,4-difluorocyclohexan-1-one
CID 160439682
Tert-butyl 2-[(3-oxocyclopentylidene)amino]acetate
CID 123758716
Methyl 2-[(3-oxocyclohexylidene)amino]acetate
CID 123778468
Ethyl 2-[(3-oxocyclohexylidene)amino]acetate
CID 123886282
Tert-butyl 2-(cyclohexylideneamino)acetate
CID 157408764

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-oxocyclohexylidene)amino]acetate?
The IUPAC name of tert-butyl 2-[(3-oxocyclohexylidene)amino]acetate (CID 123701676) is tert-butyl 2-[(3-oxocyclohexylidene)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3-oxocyclohexylidene)amino]acetate?
The canonical SMILES for tert-butyl 2-[(3-oxocyclohexylidene)amino]acetate is CC(C)(C)OC(=O)C/N=C1\CCCC(=O)C1.
What is the InChIKey of tert-butyl 2-[(3-oxocyclohexylidene)amino]acetate?
The InChIKey is MJHNIULJHKMOHP-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H19NO3/c1-12(2,3)16-11(15)8-13-9-5-4-6-10(14)7-9/h4-8H2,1-3H3/b13-9+.
What are the key properties of tert-butyl 2-[(3-oxocyclohexylidene)amino]acetate?
tert-butyl 2-[(3-oxocyclohexylidene)amino]acetate has a molecular weight of 225.29 g/mol, XLogP of 1.91, 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-oxocyclohexylidene)amino]acetate is sourced from PubChem (CID 123701676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).