2-(chloromethyl)-4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid

C15H23ClO4 — CID 155255773

IUPAC2-(chloromethyl)-4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)CC(CCl)C(=O)O)C2
InChIInChI=1S/C15H23ClO4/c1-14(2)10-4-5-15(14,3)11(7-10)20-12(17)6-9(8-16)13(18)19/h9-11H,4-8H2,1-3H3,(H,18,19)/t9?,10-,11-,15+/m0/s1
InChIKeyWUVOPLAHVFLBOT-KOSZXTIKSA-N
MW302.80 g/mol
LogP3.07
Rot. Bonds5

About 2-(chloromethyl)-4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid

2-(chloromethyl)-4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid (PubChem CID 155255773) has the molecular formula C15H23ClO4 and a molecular weight of 302.80 g/mol. Its IUPAC name is 2-(chloromethyl)-4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid.

Molecular Properties

Compound Name2-(chloromethyl)-4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid
PubChem CID155255773
Molecular FormulaC15H23ClO4
Molecular Weight302.80 g/mol
Exact Mass302.13
IUPAC Name2-(chloromethyl)-4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)CC(CCl)C(=O)O)C2
InChIInChI=1S/C15H23ClO4/c1-14(2)10-4-5-15(14,3)11(7-10)20-12(17)6-9(8-16)13(18)19/h9-11H,4-8H2,1-3H3,(H,18,19)/t9?,10-,11-,15+/m0/s1
InChIKeyWUVOPLAHVFLBOT-KOSZXTIKSA-N
XLogP3.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
CID 46738620
3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid
CID 917424
4-oxo-4-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid
CID 67133080
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
[(2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5,5-trimethylhexanoate
CID 155459372
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,4,4-trichlorobut-3-enoate
CID 7437772
[(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] cyclopropanecarboxylate
CID 140960699
trimethyl-[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 19915989
[(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
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-propan-2-ylsulfanylacetate
CID 112725634

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid?
The IUPAC name of 2-(chloromethyl)-4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid (CID 155255773) is 2-(chloromethyl)-4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid.
What is the SMILES notation for 2-(chloromethyl)-4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid?
The canonical SMILES for 2-(chloromethyl)-4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid is CC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)CC(CCl)C(=O)O)C2.
What is the InChIKey of 2-(chloromethyl)-4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid?
The InChIKey is WUVOPLAHVFLBOT-KOSZXTIKSA-N. The full InChI is InChI=1S/C15H23ClO4/c1-14(2)10-4-5-15(14,3)11(7-10)20-12(17)6-9(8-16)13(18)19/h9-11H,4-8H2,1-3H3,(H,18,19)/t9?,10-,11-,15+/m0/s1.
What are the key properties of 2-(chloromethyl)-4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid?
2-(chloromethyl)-4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid has a molecular weight of 302.80 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid is sourced from PubChem (CID 155255773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).