(3R)-1-[(4-bromothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid

C10H12BrNO2S — CID 129368760

IUPAC(3R)-1-[(4-bromothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(Cc2cc(Br)cs2)C1
InChIInChI=1S/C10H12BrNO2S/c11-8-3-9(15-6-8)5-12-2-1-7(4-12)10(13)14/h3,6-7H,1-2,4-5H2,(H,13,14)/t7-/m1/s1
InChIKeyMNRYTPXEJCNBPT-SSDOTTSWSA-N
MW290.18 g/mol
LogP2.42
Rot. Bonds3

About (3R)-1-[(4-bromothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[(4-bromothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 129368760) has the molecular formula C10H12BrNO2S and a molecular weight of 290.18 g/mol. Its IUPAC name is (3R)-1-[(4-bromothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(4-bromothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID129368760
Molecular FormulaC10H12BrNO2S
Molecular Weight290.18 g/mol
Exact Mass288.98
IUPAC Name(3R)-1-[(4-bromothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(Cc2cc(Br)cs2)C1
InChIInChI=1S/C10H12BrNO2S/c11-8-3-9(15-6-8)5-12-2-1-7(4-12)10(13)14/h3,6-7H,1-2,4-5H2,(H,13,14)/t7-/m1/s1
InChIKeyMNRYTPXEJCNBPT-SSDOTTSWSA-N
XLogP2.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119905113
1-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]ethanone
CID 63846149
1-[(4-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid
CID 45156056
1-[(4-bromothiophen-2-yl)methyl]-3-ethylpiperidin-4-ol
CID 114510889
1-[(4-bromo-5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 102845084
1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 63031199
2-[1-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-yl]ethanol
CID 115648060
1-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917618
1-[[5-(4-bromophenyl)thiophen-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 122036365
[(3R)-1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]methanol
CID 30842680
1-[(2-methylthiophen-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 130581527
(3R)-1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid
CID 81120312

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4-bromothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(4-bromothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid (CID 129368760) is (3R)-1-[(4-bromothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(4-bromothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(4-bromothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CCN(Cc2cc(Br)cs2)C1.
What is the InChIKey of (3R)-1-[(4-bromothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MNRYTPXEJCNBPT-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H12BrNO2S/c11-8-3-9(15-6-8)5-12-2-1-7(4-12)10(13)14/h3,6-7H,1-2,4-5H2,(H,13,14)/t7-/m1/s1.
What are the key properties of (3R)-1-[(4-bromothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[(4-bromothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 290.18 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4-bromothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 129368760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).