[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-hydroxypropanoate

C13H21BrO3 — CID 166031079

IUPAC[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-hydroxypropanoate
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)C(Br)CO)C2
InChIInChI=1S/C13H21BrO3/c1-12(2)8-4-5-13(12,3)10(6-8)17-11(16)9(14)7-15/h8-10,15H,4-7H2,1-3H3/t8-,9?,10+,13-/m0/s1
InChIKeyLGTDZJRMKQMDHA-MWHZGQMISA-N
MW305.21 g/mol
LogP2.50
Rot. Bonds3

About [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-hydroxypropanoate

[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-hydroxypropanoate (PubChem CID 166031079) has the molecular formula C13H21BrO3 and a molecular weight of 305.21 g/mol. Its IUPAC name is [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-hydroxypropanoate.

Molecular Properties

Compound Name[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-hydroxypropanoate
PubChem CID166031079
Molecular FormulaC13H21BrO3
Molecular Weight305.21 g/mol
Exact Mass304.07
IUPAC Name[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-hydroxypropanoate
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)C(Br)CO)C2
InChIInChI=1S/C13H21BrO3/c1-12(2)8-4-5-13(12,3)10(6-8)17-11(16)9(14)7-15/h8-10,15H,4-7H2,1-3H3/t8-,9?,10+,13-/m0/s1
InChIKeyLGTDZJRMKQMDHA-MWHZGQMISA-N
XLogP2.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-hydroxypropanoate with MolForge

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Related Compounds

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-difluoroacetate
CID 58225971
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-sulfanylpropanoate
CID 107018949
[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
CID 91748871
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-2-aminopentanoate
CID 107565787
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-4-amino-2-hydroxybutanoate
CID 114007057
1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminopropanedioate
CID 54348246
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] hydrogen carbonate
CID 137480256
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] cyclopropanecarboxylate
CID 140960699
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
CID 46738620

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-hydroxypropanoate?
The IUPAC name of [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-hydroxypropanoate (CID 166031079) is [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-hydroxypropanoate.
What is the SMILES notation for [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-hydroxypropanoate?
The canonical SMILES for [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-hydroxypropanoate is CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)C(Br)CO)C2.
What is the InChIKey of [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-hydroxypropanoate?
The InChIKey is LGTDZJRMKQMDHA-MWHZGQMISA-N. The full InChI is InChI=1S/C13H21BrO3/c1-12(2)8-4-5-13(12,3)10(6-8)17-11(16)9(14)7-15/h8-10,15H,4-7H2,1-3H3/t8-,9?,10+,13-/m0/s1.
What are the key properties of [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-hydroxypropanoate?
[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-hydroxypropanoate has a molecular weight of 305.21 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-hydroxypropanoate is sourced from PubChem (CID 166031079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).