2-[(3S)-1-(4-bromo-2,6-difluorophenyl)pyrrolidin-3-yl]acetic acid

C12H12BrF2NO2 — CID 154016951

IUPAC2-[(3S)-1-(4-bromo-2,6-difluorophenyl)pyrrolidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(c2c(F)cc(Br)cc2F)C1
InChIInChI=1S/C12H12BrF2NO2/c13-8-4-9(14)12(10(15)5-8)16-2-1-7(6-16)3-11(17)18/h4-5,7H,1-3,6H2,(H,17,18)/t7-/m0/s1
InChIKeyMPKPCXHPWBYBHK-ZETCQYMHSA-N
MW320.13 g/mol
LogP3.03
Rot. Bonds3

About 2-[(3S)-1-(4-bromo-2,6-difluorophenyl)pyrrolidin-3-yl]acetic acid

2-[(3S)-1-(4-bromo-2,6-difluorophenyl)pyrrolidin-3-yl]acetic acid (PubChem CID 154016951) has the molecular formula C12H12BrF2NO2 and a molecular weight of 320.13 g/mol. Its IUPAC name is 2-[(3S)-1-(4-bromo-2,6-difluorophenyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-(4-bromo-2,6-difluorophenyl)pyrrolidin-3-yl]acetic acid
PubChem CID154016951
Molecular FormulaC12H12BrF2NO2
Molecular Weight320.13 g/mol
Exact Mass319.00
IUPAC Name2-[(3S)-1-(4-bromo-2,6-difluorophenyl)pyrrolidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(c2c(F)cc(Br)cc2F)C1
InChIInChI=1S/C12H12BrF2NO2/c13-8-4-9(14)12(10(15)5-8)16-2-1-7(6-16)3-11(17)18/h4-5,7H,1-3,6H2,(H,17,18)/t7-/m0/s1
InChIKeyMPKPCXHPWBYBHK-ZETCQYMHSA-N
XLogP3.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(4-bromo-2,6-difluorophenyl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-(4-bromo-2,6-difluorophenyl)pyrrolidin-3-yl]acetic acid (CID 154016951) is 2-[(3S)-1-(4-bromo-2,6-difluorophenyl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-(4-bromo-2,6-difluorophenyl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-(4-bromo-2,6-difluorophenyl)pyrrolidin-3-yl]acetic acid is O=C(O)C[C@@H]1CCN(c2c(F)cc(Br)cc2F)C1.
What is the InChIKey of 2-[(3S)-1-(4-bromo-2,6-difluorophenyl)pyrrolidin-3-yl]acetic acid?
The InChIKey is MPKPCXHPWBYBHK-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12BrF2NO2/c13-8-4-9(14)12(10(15)5-8)16-2-1-7(6-16)3-11(17)18/h4-5,7H,1-3,6H2,(H,17,18)/t7-/m0/s1.
What are the key properties of 2-[(3S)-1-(4-bromo-2,6-difluorophenyl)pyrrolidin-3-yl]acetic acid?
2-[(3S)-1-(4-bromo-2,6-difluorophenyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 320.13 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(4-bromo-2,6-difluorophenyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 154016951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).