ethyl 1-benzyl-3-(3,4,5-trichloro-2-nitrophenyl)pyrrolidine-3-carboxylate

C20H19Cl3N2O4 — CID 170774124

IUPACethyl 1-benzyl-3-(3,4,5-trichloro-2-nitrophenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(c2cc(Cl)c(Cl)c(Cl)c2[N+](=O)[O-])CCN(Cc2ccccc2)C1
InChIInChI=1S/C20H19Cl3N2O4/c1-2-29-19(26)20(8-9-24(12-20)11-13-6-4-3-5-7-13)14-10-15(21)16(22)17(23)18(14)25(27)28/h3-7,10H,2,8-9,11-12H2,1H3
InChIKeyQPWYKWXOGDRJCD-UHFFFAOYSA-N
MW457.74 g/mol
LogP5.26
Rot. Bonds6

About ethyl 1-benzyl-3-(3,4,5-trichloro-2-nitrophenyl)pyrrolidine-3-carboxylate

ethyl 1-benzyl-3-(3,4,5-trichloro-2-nitrophenyl)pyrrolidine-3-carboxylate (PubChem CID 170774124) has the molecular formula C20H19Cl3N2O4 and a molecular weight of 457.74 g/mol. Its IUPAC name is ethyl 1-benzyl-3-(3,4,5-trichloro-2-nitrophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-(3,4,5-trichloro-2-nitrophenyl)pyrrolidine-3-carboxylate
PubChem CID170774124
Molecular FormulaC20H19Cl3N2O4
Molecular Weight457.74 g/mol
Exact Mass456.04
IUPAC Nameethyl 1-benzyl-3-(3,4,5-trichloro-2-nitrophenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(c2cc(Cl)c(Cl)c(Cl)c2[N+](=O)[O-])CCN(Cc2ccccc2)C1
InChIInChI=1S/C20H19Cl3N2O4/c1-2-29-19(26)20(8-9-24(12-20)11-13-6-4-3-5-7-13)14-10-15(21)16(22)17(23)18(14)25(27)28/h3-7,10H,2,8-9,11-12H2,1H3
InChIKeyQPWYKWXOGDRJCD-UHFFFAOYSA-N
XLogP5.26
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.74
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
(3S)-1-benzyl-3-(2-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 125491766
ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate
CID 54443836
ethyl (1R,5S)-3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate
CID 98073444
ethyl 1-benzyl-3-(propylamino)pyrrolidine-3-carboxylate
CID 60796783
ethyl 1-benzyl-3-methyl-4-methylidenepiperidine-3-carboxylate
CID 135019118
ethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate
CID 99997104
ethyl 3-[benzoyl(methyl)amino]-1-benzylpyrrolidine-3-carboxylate
CID 22359901
ethyl 1-benzyl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate
CID 62353874
methyl 3-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate
CID 67228894
ethyl 4-benzamido-1-benzylpiperidine-4-carboxylate
CID 3044661
ethyl 1-benzyl-4-[hydroxy(methoxy)methyl]piperidine-4-carboxylate
CID 163783877

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-(3,4,5-trichloro-2-nitrophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-(3,4,5-trichloro-2-nitrophenyl)pyrrolidine-3-carboxylate (CID 170774124) is ethyl 1-benzyl-3-(3,4,5-trichloro-2-nitrophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-(3,4,5-trichloro-2-nitrophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-(3,4,5-trichloro-2-nitrophenyl)pyrrolidine-3-carboxylate is CCOC(=O)C1(c2cc(Cl)c(Cl)c(Cl)c2[N+](=O)[O-])CCN(Cc2ccccc2)C1.
What is the InChIKey of ethyl 1-benzyl-3-(3,4,5-trichloro-2-nitrophenyl)pyrrolidine-3-carboxylate?
The InChIKey is QPWYKWXOGDRJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3N2O4/c1-2-29-19(26)20(8-9-24(12-20)11-13-6-4-3-5-7-13)14-10-15(21)16(22)17(23)18(14)25(27)28/h3-7,10H,2,8-9,11-12H2,1H3.
What are the key properties of ethyl 1-benzyl-3-(3,4,5-trichloro-2-nitrophenyl)pyrrolidine-3-carboxylate?
ethyl 1-benzyl-3-(3,4,5-trichloro-2-nitrophenyl)pyrrolidine-3-carboxylate has a molecular weight of 457.74 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-(3,4,5-trichloro-2-nitrophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 170774124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).