2-[1-(5-bromo-4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]acetic acid

C12H12BrFN2O4 — CID 116736648

IUPAC2-[1-(5-bromo-4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(c2cc(Br)c(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H12BrFN2O4/c13-8-4-10(11(16(19)20)5-9(8)14)15-2-1-7(6-15)3-12(17)18/h4-5,7H,1-3,6H2,(H,17,18)
InChIKeyPXBJDTUVDGDTEK-UHFFFAOYSA-N
MW347.14 g/mol
LogP2.80
Rot. Bonds4

About 2-[1-(5-bromo-4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]acetic acid

2-[1-(5-bromo-4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]acetic acid (PubChem CID 116736648) has the molecular formula C12H12BrFN2O4 and a molecular weight of 347.14 g/mol. Its IUPAC name is 2-[1-(5-bromo-4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-bromo-4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
PubChem CID116736648
Molecular FormulaC12H12BrFN2O4
Molecular Weight347.14 g/mol
Exact Mass346.00
IUPAC Name2-[1-(5-bromo-4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(c2cc(Br)c(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H12BrFN2O4/c13-8-4-10(11(16(19)20)5-9(8)14)15-2-1-7(6-15)3-12(17)18/h4-5,7H,1-3,6H2,(H,17,18)
InChIKeyPXBJDTUVDGDTEK-UHFFFAOYSA-N
XLogP2.80
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.14
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]methanol
CID 66112465
[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-3-yl]methanol
CID 116739630
N-[[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-4-yl]methyl]ethanamine
CID 116739573
2-[1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-4-yl]acetic acid
CID 79610111
2-[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]acetic acid
CID 116736600
[1-(4-bromo-5-fluoro-2-nitrophenyl)azetidin-3-yl]methanol
CID 66111877
2-[1-(5-cyano-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 104712974
[1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]-methylcarbamic acid
CID 137377154
2-[1-(5-fluoro-4-iodo-2-nitrophenyl)azetidin-3-yl]acetic acid
CID 66086945
2-[4-(5-bromo-4-fluoro-2-nitrophenyl)morpholin-3-yl]acetic acid
CID 116736669
5-[3-(aminomethyl)pyrrolidin-1-yl]-4-fluoro-2-nitrobenzoic acid
CID 62063634
[1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanamine
CID 103594143

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromo-4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(5-bromo-4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]acetic acid (CID 116736648) is 2-[1-(5-bromo-4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(5-bromo-4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(5-bromo-4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]acetic acid is O=C(O)CC1CCN(c2cc(Br)c(F)cc2[N+](=O)[O-])C1.
What is the InChIKey of 2-[1-(5-bromo-4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]acetic acid?
The InChIKey is PXBJDTUVDGDTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O4/c13-8-4-10(11(16(19)20)5-9(8)14)15-2-1-7(6-15)3-12(17)18/h4-5,7H,1-3,6H2,(H,17,18).
What are the key properties of 2-[1-(5-bromo-4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]acetic acid?
2-[1-(5-bromo-4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 347.14 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromo-4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 116736648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).