ethyl 1-(3,4,5-trichlorophenyl)pyrrolidine-3-carboxylate

C13H14Cl3NO2 — CID 67937102

IUPACethyl 1-(3,4,5-trichlorophenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(Cl)c(Cl)c(Cl)c2)C1
InChIInChI=1S/C13H14Cl3NO2/c1-2-19-13(18)8-3-4-17(7-8)9-5-10(14)12(16)11(15)6-9/h5-6,8H,2-4,7H2,1H3
InChIKeyFEFLGOXYMODBMX-UHFFFAOYSA-N
MW322.62 g/mol
LogP4.04
Rot. Bonds3

About ethyl 1-(3,4,5-trichlorophenyl)pyrrolidine-3-carboxylate

ethyl 1-(3,4,5-trichlorophenyl)pyrrolidine-3-carboxylate (PubChem CID 67937102) has the molecular formula C13H14Cl3NO2 and a molecular weight of 322.62 g/mol. Its IUPAC name is ethyl 1-(3,4,5-trichlorophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,4,5-trichlorophenyl)pyrrolidine-3-carboxylate
PubChem CID67937102
Molecular FormulaC13H14Cl3NO2
Molecular Weight322.62 g/mol
Exact Mass321.01
IUPAC Nameethyl 1-(3,4,5-trichlorophenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(Cl)c(Cl)c(Cl)c2)C1
InChIInChI=1S/C13H14Cl3NO2/c1-2-19-13(18)8-3-4-17(7-8)9-5-10(14)12(16)11(15)6-9/h5-6,8H,2-4,7H2,1H3
InChIKeyFEFLGOXYMODBMX-UHFFFAOYSA-N
XLogP4.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.62
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 83981205
ethyl 1-(3-acetyl-5-chlorophenyl)piperidine-3-carboxylate
CID 110453041
ethyl 1-(5-chloro-6-methyl-2-pyridinyl)piperidine-4-carboxylate
CID 170716467
ethyl (3S)-1-(2-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate
CID 129499368
ethyl 1-(6-amino-5-methyl-3-pyridinyl)piperidine-3-carboxylate
CID 83970370
ethyl (3S)-1-(5-ethyl-3-pyridinyl)piperidine-3-carboxylate
CID 169213809
1-(3-chloro-4-methylphenyl)pyrrolidine-3-carboxamide
CID 117008174
ethyl 1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxylate
CID 91654996
ethyl 1-(3-aminophenyl)piperidine-4-carboxylate
CID 22060555
ethyl 1-(2-methyl-4-pyridinyl)piperidine-3-carboxylate
CID 113482815
ethyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 82537675
ethyl 1-(4-acetylphenyl)piperidine-3-carboxylate
CID 43176930

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,4,5-trichlorophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-(3,4,5-trichlorophenyl)pyrrolidine-3-carboxylate (CID 67937102) is ethyl 1-(3,4,5-trichlorophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3,4,5-trichlorophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-(3,4,5-trichlorophenyl)pyrrolidine-3-carboxylate is CCOC(=O)C1CCN(c2cc(Cl)c(Cl)c(Cl)c2)C1.
What is the InChIKey of ethyl 1-(3,4,5-trichlorophenyl)pyrrolidine-3-carboxylate?
The InChIKey is FEFLGOXYMODBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl3NO2/c1-2-19-13(18)8-3-4-17(7-8)9-5-10(14)12(16)11(15)6-9/h5-6,8H,2-4,7H2,1H3.
What are the key properties of ethyl 1-(3,4,5-trichlorophenyl)pyrrolidine-3-carboxylate?
ethyl 1-(3,4,5-trichlorophenyl)pyrrolidine-3-carboxylate has a molecular weight of 322.62 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,4,5-trichlorophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 67937102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).