ethyl 3-(2-iminoacetyl)bicyclo[1.1.1]pentane-1-carboxylate

C10H13NO3 — CID 130446234

IUPACethyl 3-(2-iminoacetyl)bicyclo[1.1.1]pentane-1-carboxylate
SMILES[H]/N=C/C(=O)C12CC(C(=O)OCC)(C1)C2
InChIInChI=1S/C10H13NO3/c1-2-14-8(13)10-4-9(5-10,6-10)7(12)3-11/h3,11H,2,4-6H2,1H3/b11-3+
InChIKeyBPMFOJTVIRGQAN-QDEBKDIKSA-N
MW195.22 g/mol
LogP0.94
Rot. Bonds4

About ethyl 3-(2-iminoacetyl)bicyclo[1.1.1]pentane-1-carboxylate

ethyl 3-(2-iminoacetyl)bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 130446234) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is ethyl 3-(2-iminoacetyl)bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-iminoacetyl)bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID130446234
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Nameethyl 3-(2-iminoacetyl)bicyclo[1.1.1]pentane-1-carboxylate
SMILES[H]/N=C/C(=O)C12CC(C(=O)OCC)(C1)C2
InChIInChI=1S/C10H13NO3/c1-2-14-8(13)10-4-9(5-10,6-10)7(12)3-11/h3,11H,2,4-6H2,1H3/b11-3+
InChIKeyBPMFOJTVIRGQAN-QDEBKDIKSA-N
XLogP0.94
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-aminobicyclo[1.1.1]pentane-1-carboxylate
CID 122237424
ethyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate
CID 130429896
ethyl 4-imino-3-oxobutanoate
CID 91505562
ethyl 4-carbamoylbicyclo[2.2.2]octane-1-carboxylate
CID 736922
ethyl (1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylate
CID 92980111
ethyl 1-fluorocyclopentane-1-carboxylate
CID 14460277
ethyl 4-methoxybicyclo[2.2.2]octane-1-carboxylate
CID 59379789
ethyl (Z)-3-cyclopropyl-2-methanimidoylbut-2-enoate
CID 145289787
ethyl (1S,5R)-5-aminobicyclo[3.2.1]octane-1-carboxylate
CID 124637713
ethyl 1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylate
CID 138039631
ethyl 3,3-difluoro-1-(hydroxymethyl)cyclobutane-1-carboxylate
CID 162420364
ethyl 3-(chloromethyl)-3-formylbicyclo[2.1.1]hexane-1-carboxylate
CID 166923712

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-iminoacetyl)bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of ethyl 3-(2-iminoacetyl)bicyclo[1.1.1]pentane-1-carboxylate (CID 130446234) is ethyl 3-(2-iminoacetyl)bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for ethyl 3-(2-iminoacetyl)bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for ethyl 3-(2-iminoacetyl)bicyclo[1.1.1]pentane-1-carboxylate is [H]/N=C/C(=O)C12CC(C(=O)OCC)(C1)C2.
What is the InChIKey of ethyl 3-(2-iminoacetyl)bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is BPMFOJTVIRGQAN-QDEBKDIKSA-N. The full InChI is InChI=1S/C10H13NO3/c1-2-14-8(13)10-4-9(5-10,6-10)7(12)3-11/h3,11H,2,4-6H2,1H3/b11-3+.
What are the key properties of ethyl 3-(2-iminoacetyl)bicyclo[1.1.1]pentane-1-carboxylate?
ethyl 3-(2-iminoacetyl)bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 195.22 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-iminoacetyl)bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 130446234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).