methyl (2R,5S)-5-(3-bromophenyl)pyrrolidine-2-carboxylate

C12H14BrNO2 — CID 166640242

IUPACmethyl (2R,5S)-5-(3-bromophenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](c2cccc(Br)c2)N1
InChIInChI=1S/C12H14BrNO2/c1-16-12(15)11-6-5-10(14-11)8-3-2-4-9(13)7-8/h2-4,7,10-11,14H,5-6H2,1H3/t10-,11+/m0/s1
InChIKeySLNMCNUOZYLWOH-WDEREUQCSA-N
MW284.15 g/mol
LogP2.42
Rot. Bonds2

About methyl (2R,5S)-5-(3-bromophenyl)pyrrolidine-2-carboxylate

methyl (2R,5S)-5-(3-bromophenyl)pyrrolidine-2-carboxylate (PubChem CID 166640242) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is methyl (2R,5S)-5-(3-bromophenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5S)-5-(3-bromophenyl)pyrrolidine-2-carboxylate
PubChem CID166640242
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Namemethyl (2R,5S)-5-(3-bromophenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](c2cccc(Br)c2)N1
InChIInChI=1S/C12H14BrNO2/c1-16-12(15)11-6-5-10(14-11)8-3-2-4-9(13)7-8/h2-4,7,10-11,14H,5-6H2,1H3/t10-,11+/m0/s1
InChIKeySLNMCNUOZYLWOH-WDEREUQCSA-N
XLogP2.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S,5R)-5-(3-chlorophenyl)pyrrolidine-2-carboxylate
CID 67256593
methyl 5-phenylpyrrolidine-2-carboxylate
CID 67257959
methyl (2S,5R)-5-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxylate
CID 59468954
methyl (2R,6S)-6-(3-fluorophenyl)piperidine-2-carboxylate
CID 24770518
methyl 6-(3-fluorophenyl)piperidine-2-carboxylate
CID 117168179
methyl 5-(4-nitrophenyl)pyrrolidine-2-carboxylate
CID 138376934
ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-2-carboxylate
CID 131887910
methyl 4-(3-fluorophenyl)azetidine-2-carboxylate
CID 105462660
methyl 3-(3-bromophenyl)-1,4-dioxane-2-carboxylate
CID 133058856
5-(3-ethylphenyl)pyrrolidine-2-carboxylic acid
CID 112693420
tert-butyl (2S)-5-phenylpyrrolidine-2-carboxylate
CID 15837692
methyl 1-acetyl-4-(3-bromophenyl)pyrrolidine-3-carboxylate
CID 165395770

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5S)-5-(3-bromophenyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,5S)-5-(3-bromophenyl)pyrrolidine-2-carboxylate (CID 166640242) is methyl (2R,5S)-5-(3-bromophenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,5S)-5-(3-bromophenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,5S)-5-(3-bromophenyl)pyrrolidine-2-carboxylate is COC(=O)[C@H]1CC[C@@H](c2cccc(Br)c2)N1.
What is the InChIKey of methyl (2R,5S)-5-(3-bromophenyl)pyrrolidine-2-carboxylate?
The InChIKey is SLNMCNUOZYLWOH-WDEREUQCSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-16-12(15)11-6-5-10(14-11)8-3-2-4-9(13)7-8/h2-4,7,10-11,14H,5-6H2,1H3/t10-,11+/m0/s1.
What are the key properties of methyl (2R,5S)-5-(3-bromophenyl)pyrrolidine-2-carboxylate?
methyl (2R,5S)-5-(3-bromophenyl)pyrrolidine-2-carboxylate has a molecular weight of 284.15 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5S)-5-(3-bromophenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 166640242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).