ethyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate

C9H11ClO3 — CID 130429896

IUPACethyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate
SMILESCCOC(=O)C12CC(C(=O)Cl)(C1)C2
InChIInChI=1S/C9H11ClO3/c1-2-13-7(12)9-3-8(4-9,5-9)6(10)11/h2-5H2,1H3
InChIKeySBSDFCPVJKUHCG-UHFFFAOYSA-N
MW202.64 g/mol
LogP1.49
Rot. Bonds3

About ethyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate

ethyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 130429896) has the molecular formula C9H11ClO3 and a molecular weight of 202.64 g/mol. Its IUPAC name is ethyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate
PubChem CID130429896
Molecular FormulaC9H11ClO3
Molecular Weight202.64 g/mol
Exact Mass202.04
IUPAC Nameethyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate
SMILESCCOC(=O)C12CC(C(=O)Cl)(C1)C2
InChIInChI=1S/C9H11ClO3/c1-2-13-7(12)9-3-8(4-9,5-9)6(10)11/h2-5H2,1H3
InChIKeySBSDFCPVJKUHCG-UHFFFAOYSA-N
XLogP1.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-aminobicyclo[1.1.1]pentane-1-carboxylate
CID 122237424
ethyl 3-(2-iminoacetyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 130446234
ethyl 1-carbonochloridoylcyclobutane-1-carboxylate
CID 19096810
ethyl 4-carbamoylbicyclo[2.2.2]octane-1-carboxylate
CID 736922
ethyl 1-carbonochloridoylcyclohexane-1-carboxylate
CID 23208979
ethyl 3-methyladamantane-1-carboxylate
CID 91035381
ethyl 4-methoxybicyclo[2.2.2]octane-1-carboxylate
CID 59379789
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-(chloromethyl)-3-formylbicyclo[2.1.1]hexane-1-carboxylate
CID 166923712
ethyl 1-fluorocyclopentane-1-carboxylate
CID 14460277
diethyl cyclobut-2-ene-1,1-dicarboxylate
CID 141086689

Frequently Asked Questions

What is the IUPAC name of ethyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of ethyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate (CID 130429896) is ethyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for ethyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for ethyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate is CCOC(=O)C12CC(C(=O)Cl)(C1)C2.
What is the InChIKey of ethyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is SBSDFCPVJKUHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO3/c1-2-13-7(12)9-3-8(4-9,5-9)6(10)11/h2-5H2,1H3.
What are the key properties of ethyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate?
ethyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 202.64 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 130429896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).