(3S)-1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid

C12H13BrFNO2 — CID 124596596

IUPAC(3S)-1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(Cc2ccc(Br)c(F)c2)C1
InChIInChI=1S/C12H13BrFNO2/c13-10-2-1-8(5-11(10)14)6-15-4-3-9(7-15)12(16)17/h1-2,5,9H,3-4,6-7H2,(H,16,17)/t9-/m0/s1
InChIKeyDOVXHDBKDPUADZ-VIFPVBQESA-N
MW302.14 g/mol
LogP2.49
Rot. Bonds3

About (3S)-1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid

(3S)-1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 124596596) has the molecular formula C12H13BrFNO2 and a molecular weight of 302.14 g/mol. Its IUPAC name is (3S)-1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID124596596
Molecular FormulaC12H13BrFNO2
Molecular Weight302.14 g/mol
Exact Mass301.01
IUPAC Name(3S)-1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(Cc2ccc(Br)c(F)c2)C1
InChIInChI=1S/C12H13BrFNO2/c13-10-2-1-8(5-11(10)14)6-15-4-3-9(7-15)12(16)17/h1-2,5,9H,3-4,6-7H2,(H,16,17)/t9-/m0/s1
InChIKeyDOVXHDBKDPUADZ-VIFPVBQESA-N
XLogP2.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 122036320
2-[1-[(4-bromo-3-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 81441772
1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperidine-4-carboxylic acid
CID 114278671
[1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 81436670
N-(2-aminoethyl)-1-[(4-bromo-3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 81431674
1-[(6-ethylnaphthalen-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 144687726
(3S)-1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904719
1-[(4-bromo-3-fluorophenyl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 122001837
1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid;hydrochloride
CID 45075015
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744
1-[(3,4-difluorophenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918627
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid (CID 124596596) is (3S)-1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(Cc2ccc(Br)c(F)c2)C1.
What is the InChIKey of (3S)-1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DOVXHDBKDPUADZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13BrFNO2/c13-10-2-1-8(5-11(10)14)6-15-4-3-9(7-15)12(16)17/h1-2,5,9H,3-4,6-7H2,(H,16,17)/t9-/m0/s1.
What are the key properties of (3S)-1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 302.14 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124596596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).