(1S,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C15H15BrFNO3 — CID 50898191

IUPAC(1S,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C15H15BrFNO3/c16-9-3-4-11(10(17)6-9)18-14(19)12-7-1-2-8(5-7)13(12)15(20)21/h3-4,6-8,12-13H,1-2,5H2,(H,18,19)(H,20,21)/t7-,8-,12+,13+/m0/s1
InChIKeyCCSMAGQESJJQCT-GYBADROVSA-N
MW356.19 g/mol
LogP3.27
Rot. Bonds3

About (1S,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 50898191) has the molecular formula C15H15BrFNO3 and a molecular weight of 356.19 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID50898191
Molecular FormulaC15H15BrFNO3
Molecular Weight356.19 g/mol
Exact Mass355.02
IUPAC Name(1S,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C15H15BrFNO3/c16-9-3-4-11(10(17)6-9)18-14(19)12-7-1-2-8(5-7)13(12)15(20)21/h3-4,6-8,12-13H,1-2,5H2,(H,18,19)(H,20,21)/t7-,8-,12+,13+/m0/s1
InChIKeyCCSMAGQESJJQCT-GYBADROVSA-N
XLogP3.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.19
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-bromo-2-fluorophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 113256407
(1S,2R,3R,4S)-3-[(4-chloro-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124723119
(1R,2S,3R,4S)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11880219
3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2885929
(1S,2S,3R,4R)-3-[(2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51398600
3-[(2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 4591687
N-(4-bromo-2-fluorophenyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 79139023
(1S,2S,3S,4S)-3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18558014
(1S,2S,3R,4S)-3-[(3-fluoro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557724
(1S,2S,3S,4S)-3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 6593087
(1S,2R,3R,4S)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124581479
(1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 1216637

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 50898191) is (1S,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of (1S,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is CCSMAGQESJJQCT-GYBADROVSA-N. The full InChI is InChI=1S/C15H15BrFNO3/c16-9-3-4-11(10(17)6-9)18-14(19)12-7-1-2-8(5-7)13(12)15(20)21/h3-4,6-8,12-13H,1-2,5H2,(H,18,19)(H,20,21)/t7-,8-,12+,13+/m0/s1.
What are the key properties of (1S,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 356.19 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 50898191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).