methyl 4-[(3-bromophenyl)methyl]pyrrolidine-2-carboxylate

C13H16BrNO2 — CID 117270163

IUPACmethyl 4-[(3-bromophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Cc2cccc(Br)c2)CN1
InChIInChI=1S/C13H16BrNO2/c1-17-13(16)12-7-10(8-15-12)5-9-3-2-4-11(14)6-9/h2-4,6,10,12,15H,5,7-8H2,1H3
InChIKeyQPOAYTPSDTXXRI-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.14
Rot. Bonds3

About methyl 4-[(3-bromophenyl)methyl]pyrrolidine-2-carboxylate

methyl 4-[(3-bromophenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 117270163) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is methyl 4-[(3-bromophenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-bromophenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID117270163
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Namemethyl 4-[(3-bromophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Cc2cccc(Br)c2)CN1
InChIInChI=1S/C13H16BrNO2/c1-17-13(16)12-7-10(8-15-12)5-9-3-2-4-11(14)6-9/h2-4,6,10,12,15H,5,7-8H2,1H3
InChIKeyQPOAYTPSDTXXRI-UHFFFAOYSA-N
XLogP2.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 117270161
methyl (2S)-4-[(2-fluoro-4-pyridinyl)methyl]pyrrolidine-2-carboxylate
CID 139534312
methyl (2S,4R)-4-[[3-(3-bromophenyl)phenyl]methoxy]pyrrolidine-2-carboxylate
CID 58005102
methyl (2S)-4-[(E)-2-(3-bromophenoxy)ethenyl]pyrrolidine-2-carboxylate
CID 142833413
4-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 117270170
3-[(3-bromophenyl)methyl]azetidine;hydrochloride
CID 137347061
(2S,4R)-4-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 2762037
dimethyl (2S,4R)-4-[(3-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 11046876
(2R,4R)-N-[(2R)-1-(3-bromophenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 125138536
methyl (2S,4R)-4-(4-bromophenoxy)pyrrolidine-2-carboxylate
CID 98006403
methyl (2S,4R)-4-(4-bromo-2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 24902883
methyl (2S)-4-[(3-chloro-2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 139534290

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-bromophenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-[(3-bromophenyl)methyl]pyrrolidine-2-carboxylate (CID 117270163) is methyl 4-[(3-bromophenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-[(3-bromophenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-[(3-bromophenyl)methyl]pyrrolidine-2-carboxylate is COC(=O)C1CC(Cc2cccc(Br)c2)CN1.
What is the InChIKey of methyl 4-[(3-bromophenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is QPOAYTPSDTXXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-17-13(16)12-7-10(8-15-12)5-9-3-2-4-11(14)6-9/h2-4,6,10,12,15H,5,7-8H2,1H3.
What are the key properties of methyl 4-[(3-bromophenyl)methyl]pyrrolidine-2-carboxylate?
methyl 4-[(3-bromophenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 298.18 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-bromophenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 117270163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).