methyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate

C13H16BrNO2 — CID 112730681

IUPACmethyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccc(Br)cc2)C1
InChIInChI=1S/C13H16BrNO2/c1-17-13(16)11-6-7-15(9-11)8-10-2-4-12(14)5-3-10/h2-5,11H,6-9H2,1H3
InChIKeyRIQUZPTYWNVYKD-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.44
Rot. Bonds3

About methyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate

methyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate (PubChem CID 112730681) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is methyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate
PubChem CID112730681
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Namemethyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccc(Br)cc2)C1
InChIInChI=1S/C13H16BrNO2/c1-17-13(16)11-6-7-15(9-11)8-10-2-4-12(14)5-3-10/h2-5,11H,6-9H2,1H3
InChIKeyRIQUZPTYWNVYKD-UHFFFAOYSA-N
XLogP2.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylate
CID 112631199
methyl 1-[(4-ethylphenyl)methyl]pyrrolidine-3-carboxylate
CID 78992354
methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate
CID 112730539
methyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 47286802
methyl 1-[(3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylate
CID 113224754
methyl 1-[[4-(aminomethyl)phenyl]methyl]piperidine-3-carboxylate
CID 115533762
methyl (3S)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 142605380
methyl 1-[(4-methoxyphenyl)methyl]piperidine-3-carboxylate;hydrochloride
CID 14181476
methyl 1-(4-bromophenyl)pyrrolidine-3-carboxylate
CID 83981693
methyl 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetate
CID 83983260
1-[(4-bromophenyl)methyl]piperidine-4-carboxamide
CID 783332
methyl 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate
CID 79673422

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate (CID 112730681) is methyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(Cc2ccc(Br)cc2)C1.
What is the InChIKey of methyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate?
The InChIKey is RIQUZPTYWNVYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-17-13(16)11-6-7-15(9-11)8-10-2-4-12(14)5-3-10/h2-5,11H,6-9H2,1H3.
What are the key properties of methyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate?
methyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate has a molecular weight of 298.18 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 112730681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).