ethyl 3-(2,2,2-trichloroacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate

C12H12Cl3NO3 — CID 121390092

IUPACethyl 3-(2,2,2-trichloroacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)C(Cl)(Cl)Cl)n2c1CCC2
InChIInChI=1S/C12H12Cl3NO3/c1-2-19-11(18)7-6-9(10(17)12(13,14)15)16-5-3-4-8(7)16/h6H,2-5H2,1H3
InChIKeyLPAKTQYEBLBXQQ-UHFFFAOYSA-N
MW324.59 g/mol
LogP3.16
Rot. Bonds3

About ethyl 3-(2,2,2-trichloroacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate

ethyl 3-(2,2,2-trichloroacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate (PubChem CID 121390092) has the molecular formula C12H12Cl3NO3 and a molecular weight of 324.59 g/mol. Its IUPAC name is ethyl 3-(2,2,2-trichloroacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,2,2-trichloroacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate
PubChem CID121390092
Molecular FormulaC12H12Cl3NO3
Molecular Weight324.59 g/mol
Exact Mass322.99
IUPAC Nameethyl 3-(2,2,2-trichloroacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)C(Cl)(Cl)Cl)n2c1CCC2
InChIInChI=1S/C12H12Cl3NO3/c1-2-19-11(18)7-6-9(10(17)12(13,14)15)16-5-3-4-8(7)16/h6H,2-5H2,1H3
InChIKeyLPAKTQYEBLBXQQ-UHFFFAOYSA-N
XLogP3.16
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.59
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[(2-chloro-4-methylphenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 126546303
ethyl 3-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate
CID 129080208
ethyl 2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate
CID 154663343
ethyl 2-(113C)methyl-5-(2,2,2-trichloroacetyl)-(2,3-13C2,115N)1H-pyrrole-3-carboxylate
CID 45378502
ethyl 5-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylate
CID 102517245
ethyl 4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carboxylate
CID 12778914
ethyl 2-chloro-5,6,7,8-tetrahydroindolizine-3-carboxylate
CID 146496064
ethyl 1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylate
CID 97036567
ethyl (9Z)-9-(2-ethoxy-1-hydroxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
CID 177476049
ethyl 7,8-difluoro-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a]quinoline-4-carboxylate
CID 643352
ethyl 8-(4-chlorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 102368524
diethyl 1-amino-5-methylpyrrole-2,4-dicarboxylate
CID 167528912

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2,2-trichloroacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate?
The IUPAC name of ethyl 3-(2,2,2-trichloroacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate (CID 121390092) is ethyl 3-(2,2,2-trichloroacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate.
What is the SMILES notation for ethyl 3-(2,2,2-trichloroacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate?
The canonical SMILES for ethyl 3-(2,2,2-trichloroacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate is CCOC(=O)c1cc(C(=O)C(Cl)(Cl)Cl)n2c1CCC2.
What is the InChIKey of ethyl 3-(2,2,2-trichloroacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate?
The InChIKey is LPAKTQYEBLBXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3NO3/c1-2-19-11(18)7-6-9(10(17)12(13,14)15)16-5-3-4-8(7)16/h6H,2-5H2,1H3.
What are the key properties of ethyl 3-(2,2,2-trichloroacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate?
ethyl 3-(2,2,2-trichloroacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate has a molecular weight of 324.59 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2,2-trichloroacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 121390092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).