[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate

C12H19ClO2 — CID 46738620

IUPAC[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
SMILESCC1(C)C2CC[C@]1(C)C(OC(=O)CCl)C2
InChIInChI=1S/C12H19ClO2/c1-11(2)8-4-5-12(11,3)9(6-8)15-10(14)7-13/h8-9H,4-7H2,1-3H3/t8?,9?,12-/m1/s1
InChIKeyVSQKDAUZKNYBHR-SHVIVCPWSA-N
MW230.73 g/mol
LogP2.98
Rot. Bonds2

About [(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate

[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate (PubChem CID 46738620) has the molecular formula C12H19ClO2 and a molecular weight of 230.73 g/mol. Its IUPAC name is [(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate.

Molecular Properties

Compound Name[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
PubChem CID46738620
Molecular FormulaC12H19ClO2
Molecular Weight230.73 g/mol
Exact Mass230.11
IUPAC Name[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
SMILESCC1(C)C2CC[C@]1(C)C(OC(=O)CCl)C2
InChIInChI=1S/C12H19ClO2/c1-11(2)8-4-5-12(11,3)9(6-8)15-10(14)7-13/h8-9H,4-7H2,1-3H3/t8?,9?,12-/m1/s1
InChIKeyVSQKDAUZKNYBHR-SHVIVCPWSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.73
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid
CID 917424
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,4,4-trichlorobut-3-enoate
CID 7437772
2-(chloromethyl)-4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid
CID 155255773
trimethyl-[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 19915989
4-oxo-4-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid
CID 67133080
[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
CID 123733443
dimethyl-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-[2-oxo-2-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 25425263
[(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
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-cycloheptylacetate
CID 114458340

Frequently Asked Questions

What is the IUPAC name of [(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate?
The IUPAC name of [(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate (CID 46738620) is [(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate.
What is the SMILES notation for [(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate?
The canonical SMILES for [(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate is CC1(C)C2CC[C@]1(C)C(OC(=O)CCl)C2.
What is the InChIKey of [(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate?
The InChIKey is VSQKDAUZKNYBHR-SHVIVCPWSA-N. The full InChI is InChI=1S/C12H19ClO2/c1-11(2)8-4-5-12(11,3)9(6-8)15-10(14)7-13/h8-9H,4-7H2,1-3H3/t8?,9?,12-/m1/s1.
What are the key properties of [(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate?
[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate has a molecular weight of 230.73 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate is sourced from PubChem (CID 46738620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).