ethyl 5-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid

C21H26BrNO5S — CID 171338387

IUPACethyl 5-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid
SMILESCCOC(=O)C1CCC(Cc2ccc(Br)cc2)N1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H18BrNO2.C7H8O3S/c1-2-18-14(17)13-8-7-12(16-13)9-10-3-5-11(15)6-4-10;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,12-13,16H,2,7-9H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyUHYZSNIBEZWBQF-UHFFFAOYSA-N
MW484.41 g/mol
LogP3.92
Rot. Bonds5

About ethyl 5-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid

ethyl 5-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid (PubChem CID 171338387) has the molecular formula C21H26BrNO5S and a molecular weight of 484.41 g/mol. Its IUPAC name is ethyl 5-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Nameethyl 5-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid
PubChem CID171338387
Molecular FormulaC21H26BrNO5S
Molecular Weight484.41 g/mol
Exact Mass483.07
IUPAC Nameethyl 5-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid
SMILESCCOC(=O)C1CCC(Cc2ccc(Br)cc2)N1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H18BrNO2.C7H8O3S/c1-2-18-14(17)13-8-7-12(16-13)9-10-3-5-11(15)6-4-10;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,12-13,16H,2,7-9H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyUHYZSNIBEZWBQF-UHFFFAOYSA-N
XLogP3.92
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.41
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid
CID 171338374
ethyl (2R,5S)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid
CID 168719729
ethyl (2R,5S)-5-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate;hydrochloride
CID 168719738
ethyl 5-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 117273935
diethyl pyrrolidine-2,5-dicarboxylate
CID 13228037
ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)pyrrolidine-2-carboxylate
CID 162684709
benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid
CID 88501986
benzyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;4-methylbenzenesulfonic acid
CID 169444963
4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 87853296
ethyl 5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 123893678
ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 1345678
ethyl (5R)-5-(benzoyloxymethyl)pyrrolidine-2-carboxylate;hydrochloride
CID 131746053

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid?
The IUPAC name of ethyl 5-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid (CID 171338387) is ethyl 5-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid.
What is the SMILES notation for ethyl 5-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid?
The canonical SMILES for ethyl 5-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid is CCOC(=O)C1CCC(Cc2ccc(Br)cc2)N1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of ethyl 5-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid?
The InChIKey is UHYZSNIBEZWBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2.C7H8O3S/c1-2-18-14(17)13-8-7-12(16-13)9-10-3-5-11(15)6-4-10;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,12-13,16H,2,7-9H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of ethyl 5-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid?
ethyl 5-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid has a molecular weight of 484.41 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 171338387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).