3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzoyl chloride

C15H17ClO3 — CID 10016547

IUPAC3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzoyl chloride
SMILESCOc1ccc(C(=O)Cl)cc1O[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C15H17ClO3/c1-18-12-5-4-11(15(16)17)8-14(12)19-13-7-9-2-3-10(13)6-9/h4-5,8-10,13H,2-3,6-7H2,1H3/t9-,10+,13+/m1/s1
InChIKeyROAOBYRMRZHBPJ-NRUUGDAUSA-N
MW280.75 g/mol
LogP3.64
Rot. Bonds4

About 3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzoyl chloride

3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzoyl chloride (PubChem CID 10016547) has the molecular formula C15H17ClO3 and a molecular weight of 280.75 g/mol. Its IUPAC name is 3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzoyl chloride.

Molecular Properties

Compound Name3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzoyl chloride
PubChem CID10016547
Molecular FormulaC15H17ClO3
Molecular Weight280.75 g/mol
Exact Mass280.09
IUPAC Name3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzoyl chloride
SMILESCOc1ccc(C(=O)Cl)cc1O[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C15H17ClO3/c1-18-12-5-4-11(15(16)17)8-14(12)19-13-7-9-2-3-10(13)6-9/h4-5,8-10,13H,2-3,6-7H2,1H3/t9-,10+,13+/m1/s1
InChIKeyROAOBYRMRZHBPJ-NRUUGDAUSA-N
XLogP3.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde
CID 14010156
3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde
CID 129362758
(1R,2R,4R)-2-(2-methoxyphenoxy)bicyclo[2.2.1]heptane
CID 18556056
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3,4-dimethoxybenzamide
CID 6952784
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-dimethoxybenzamide
CID 11907103
methyl 2-(2-bicyclo[2.2.1]heptanyloxy)benzoate
CID 117053875
4-(2-bicyclo[2.2.1]heptanyloxy)-2-(chloromethyl)-5-methoxypyridine
CID 21221238
3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]iminocyclopentan-1-one
CID 91420731
5-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3,4-dihydro-1H-pyrimidin-2-one
CID 14010190
3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-2-methyl-1,2,4-thiadiazolidine 1,1-dioxide
CID 67901161
2-[2-(chloromethyl)-4-methoxyphenoxy]bicyclo[2.2.1]heptane
CID 114245608
5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1-methyl-1,3-diazinan-2-one
CID 70927908

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzoyl chloride?
The IUPAC name of 3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzoyl chloride (CID 10016547) is 3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzoyl chloride.
What is the SMILES notation for 3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzoyl chloride?
The canonical SMILES for 3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzoyl chloride is COc1ccc(C(=O)Cl)cc1O[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of 3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzoyl chloride?
The InChIKey is ROAOBYRMRZHBPJ-NRUUGDAUSA-N. The full InChI is InChI=1S/C15H17ClO3/c1-18-12-5-4-11(15(16)17)8-14(12)19-13-7-9-2-3-10(13)6-9/h4-5,8-10,13H,2-3,6-7H2,1H3/t9-,10+,13+/m1/s1.
What are the key properties of 3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzoyl chloride?
3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzoyl chloride has a molecular weight of 280.75 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzoyl chloride is sourced from PubChem (CID 10016547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).