1-[(2-bromophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride

C12H15BrClNO2 — CID 119904726

IUPAC1-[(2-bromophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(Cc2ccccc2Br)C1
InChIInChI=1S/C12H14BrNO2.ClH/c13-11-4-2-1-3-9(11)7-14-6-5-10(8-14)12(15)16;/h1-4,10H,5-8H2,(H,15,16);1H
InChIKeyIXERTFKIVTWUCT-UHFFFAOYSA-N
MW320.61 g/mol
LogP2.78
Rot. Bonds3

About 1-[(2-bromophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride

1-[(2-bromophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 119904726) has the molecular formula C12H15BrClNO2 and a molecular weight of 320.61 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID119904726
Molecular FormulaC12H15BrClNO2
Molecular Weight320.61 g/mol
Exact Mass319.00
IUPAC Name1-[(2-bromophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(Cc2ccccc2Br)C1
InChIInChI=1S/C12H14BrNO2.ClH/c13-11-4-2-1-3-9(11)7-14-6-5-10(8-14)12(15)16;/h1-4,10H,5-8H2,(H,15,16);1H
InChIKeyIXERTFKIVTWUCT-UHFFFAOYSA-N
XLogP2.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.61
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65323136
(3S)-1-[(2-bromophenyl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 53256252
1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 119904478
1-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 126842156
N-(2-aminoethyl)-1-[(2-bromophenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119916870
1-[(2-methylthiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 130581527
1-(quinolin-8-ylmethyl)pyrrolidine-3-carboxylic acid
CID 63031197
(2R)-1-[(2-bromophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 170899024
(3S)-1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 124596596
1-[(2-carbamoylphenyl)methyl]piperidine-3-carboxylic acid
CID 43440689
1-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid
CID 17369209
1-[(2-bromophenyl)methyl]pyrrolidine-3,4-diol
CID 106672210

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[(2-bromophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride (CID 119904726) is 1-[(2-bromophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[(2-bromophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCN(Cc2ccccc2Br)C1.
What is the InChIKey of 1-[(2-bromophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is IXERTFKIVTWUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2.ClH/c13-11-4-2-1-3-9(11)7-14-6-5-10(8-14)12(15)16;/h1-4,10H,5-8H2,(H,15,16);1H.
What are the key properties of 1-[(2-bromophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride?
1-[(2-bromophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 320.61 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 119904726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).