(1S,3S,4R)-3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid

C10H13BrO3 — CID 124528111

IUPAC(1S,3S,4R)-3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCC1(C)[C@H]2CC[C@@]1(C(=O)O)C(=O)[C@H]2Br
InChIInChI=1S/C10H13BrO3/c1-9(2)5-3-4-10(9,8(13)14)7(12)6(5)11/h5-6H,3-4H2,1-2H3,(H,13,14)/t5-,6-,10-/m0/s1
InChIKeyMFSYVNIJMQZVPR-VGIXGZPDSA-N
MW261.11 g/mol
LogP1.84
Rot. Bonds1

About (1S,3S,4R)-3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid

(1S,3S,4R)-3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 124528111) has the molecular formula C10H13BrO3 and a molecular weight of 261.11 g/mol. Its IUPAC name is (1S,3S,4R)-3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,4R)-3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID124528111
Molecular FormulaC10H13BrO3
Molecular Weight261.11 g/mol
Exact Mass260.00
IUPAC Name(1S,3S,4R)-3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCC1(C)[C@H]2CC[C@@]1(C(=O)O)C(=O)[C@H]2Br
InChIInChI=1S/C10H13BrO3/c1-9(2)5-3-4-10(9,8(13)14)7(12)6(5)11/h5-6H,3-4H2,1-2H3,(H,13,14)/t5-,6-,10-/m0/s1
InChIKeyMFSYVNIJMQZVPR-VGIXGZPDSA-N
XLogP1.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.11
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,3S,4R)-3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid with MolForge

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Related Compounds

(1R,3S,4R)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 3006542
(1S)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 22831387
(1R,4R)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 59390081
azane;[(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 170844552
[(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
CID 7017192
(1R,4R)-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylic acid
CID 134995170
(1R,3S)-3-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 131181862
2-oxo-2-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 98055508
(1R,3S,4S,7S)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 50936536
(1S,3S,4S,7R)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 98043197
2-oxo-2-[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 51605286
(1R,4R)-1,7,7-trimethyl-3-[(1R,2S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl]bicyclo[2.2.1]heptan-2-one
CID 10936436

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of (1S,3S,4R)-3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid (CID 124528111) is (1S,3S,4R)-3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for (1S,3S,4R)-3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for (1S,3S,4R)-3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid is CC1(C)[C@H]2CC[C@@]1(C(=O)O)C(=O)[C@H]2Br.
What is the InChIKey of (1S,3S,4R)-3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is MFSYVNIJMQZVPR-VGIXGZPDSA-N. The full InChI is InChI=1S/C10H13BrO3/c1-9(2)5-3-4-10(9,8(13)14)7(12)6(5)11/h5-6H,3-4H2,1-2H3,(H,13,14)/t5-,6-,10-/m0/s1.
What are the key properties of (1S,3S,4R)-3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid?
(1S,3S,4R)-3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 261.11 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 124528111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).