(2S,4R)-4-[(3-bromophenyl)methyl]pyrrolidin-1-ium-2-carboxylate

C12H14BrNO2 — CID 7145688

IUPAC(2S,4R)-4-[(3-bromophenyl)methyl]pyrrolidin-1-ium-2-carboxylate
SMILESO=C([O-])[C@@H]1C[C@@H](Cc2cccc(Br)c2)C[NH2+]1
InChIInChI=1S/C12H14BrNO2/c13-10-3-1-2-8(5-10)4-9-6-11(12(15)16)14-7-9/h1-3,5,9,11,14H,4,6-7H2,(H,15,16)/t9-,11+/m1/s1
InChIKeyVBTFDJIIOZOILN-KOLCDFICSA-N
MW284.15 g/mol
LogP-0.31
Rot. Bonds3

About (2S,4R)-4-[(3-bromophenyl)methyl]pyrrolidin-1-ium-2-carboxylate

(2S,4R)-4-[(3-bromophenyl)methyl]pyrrolidin-1-ium-2-carboxylate (PubChem CID 7145688) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is (2S,4R)-4-[(3-bromophenyl)methyl]pyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Name(2S,4R)-4-[(3-bromophenyl)methyl]pyrrolidin-1-ium-2-carboxylate
PubChem CID7145688
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name(2S,4R)-4-[(3-bromophenyl)methyl]pyrrolidin-1-ium-2-carboxylate
SMILESO=C([O-])[C@@H]1C[C@@H](Cc2cccc(Br)c2)C[NH2+]1
InChIInChI=1S/C12H14BrNO2/c13-10-3-1-2-8(5-10)4-9-6-11(12(15)16)14-7-9/h1-3,5,9,11,14H,4,6-7H2,(H,15,16)/t9-,11+/m1/s1
InChIKeyVBTFDJIIOZOILN-KOLCDFICSA-N
XLogP-0.31
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromophenyl)acetate
CID 3608673
(2S,4R)-4-[(3-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 11885486
3-[(3-bromophenyl)methyl]cycloheptan-1-ol
CID 64515099
methyl 4-[(3-bromophenyl)methyl]pyrrolidine-2-carboxylate
CID 117270163
3-[(3-bromophenyl)methyl]azetidine;hydrochloride
CID 137347061
3-(3-bromophenyl)propanoyl chloride
CID 12607235
1-[(1R,3R)-3-[(3-bromophenyl)methyl]cyclopentyl]ethanone;1-[(1S,3R)-3-[(3-bromophenyl)methyl]-4-hydroxycyclopentyl]ethanone
CID 160647934
(2S,4R)-2-(3-bromophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6929037
3-[(3-bromophenyl)methyl]cycloheptan-1-one
CID 64503625
tert-butyl 2-amino-4-[(3-bromophenyl)methyl]piperidine-1-carboxylate
CID 174459156
2-(3-bromophenyl)acetamide
CID 11736027
iodo 2-(3-bromophenyl)acetate
CID 155449676

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(3-bromophenyl)methyl]pyrrolidin-1-ium-2-carboxylate?
The IUPAC name of (2S,4R)-4-[(3-bromophenyl)methyl]pyrrolidin-1-ium-2-carboxylate (CID 7145688) is (2S,4R)-4-[(3-bromophenyl)methyl]pyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for (2S,4R)-4-[(3-bromophenyl)methyl]pyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for (2S,4R)-4-[(3-bromophenyl)methyl]pyrrolidin-1-ium-2-carboxylate is O=C([O-])[C@@H]1C[C@@H](Cc2cccc(Br)c2)C[NH2+]1.
What is the InChIKey of (2S,4R)-4-[(3-bromophenyl)methyl]pyrrolidin-1-ium-2-carboxylate?
The InChIKey is VBTFDJIIOZOILN-KOLCDFICSA-N. The full InChI is InChI=1S/C12H14BrNO2/c13-10-3-1-2-8(5-10)4-9-6-11(12(15)16)14-7-9/h1-3,5,9,11,14H,4,6-7H2,(H,15,16)/t9-,11+/m1/s1.
What are the key properties of (2S,4R)-4-[(3-bromophenyl)methyl]pyrrolidin-1-ium-2-carboxylate?
(2S,4R)-4-[(3-bromophenyl)methyl]pyrrolidin-1-ium-2-carboxylate has a molecular weight of 284.15 g/mol, XLogP of -0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(3-bromophenyl)methyl]pyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 7145688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).