2-[(1S,5R)-3-benzyl-1,5-dimethyl-3-bicyclo[3.2.0]heptanyl]acetyl chloride

C18H23ClO — CID 59077274

IUPAC2-[(1S,5R)-3-benzyl-1,5-dimethyl-3-bicyclo[3.2.0]heptanyl]acetyl chloride
SMILESC[C@@]12CC[C@]1(C)CC(CC(=O)Cl)(Cc1ccccc1)C2
InChIInChI=1S/C18H23ClO/c1-16-8-9-17(16,2)13-18(12-16,11-15(19)20)10-14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3/t16-,17+,18?
InChIKeyKVMLUAXQCXJGPG-JWTNVVGKSA-N
MW290.83 g/mol
LogP4.97
Rot. Bonds4

About 2-[(1S,5R)-3-benzyl-1,5-dimethyl-3-bicyclo[3.2.0]heptanyl]acetyl chloride

2-[(1S,5R)-3-benzyl-1,5-dimethyl-3-bicyclo[3.2.0]heptanyl]acetyl chloride (PubChem CID 59077274) has the molecular formula C18H23ClO and a molecular weight of 290.83 g/mol. Its IUPAC name is 2-[(1S,5R)-3-benzyl-1,5-dimethyl-3-bicyclo[3.2.0]heptanyl]acetyl chloride.

Molecular Properties

Compound Name2-[(1S,5R)-3-benzyl-1,5-dimethyl-3-bicyclo[3.2.0]heptanyl]acetyl chloride
PubChem CID59077274
Molecular FormulaC18H23ClO
Molecular Weight290.83 g/mol
Exact Mass290.14
IUPAC Name2-[(1S,5R)-3-benzyl-1,5-dimethyl-3-bicyclo[3.2.0]heptanyl]acetyl chloride
SMILESC[C@@]12CC[C@]1(C)CC(CC(=O)Cl)(Cc1ccccc1)C2
InChIInChI=1S/C18H23ClO/c1-16-8-9-17(16,2)13-18(12-16,11-15(19)20)10-14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3/t16-,17+,18?
InChIKeyKVMLUAXQCXJGPG-JWTNVVGKSA-N
XLogP4.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.83
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-3-benzyl-1,5-dimethyl-3-(2,2,2-trifluoroethyl)bicyclo[3.2.0]heptane
CID 163867702
2-[(1R,3R)-1-benzyl-3-methylcyclopentyl]acetic acid
CID 58626987
1-benzylcyclopropane-1-carboxylic acid
CID 562561
4-benzyl-4-(hydroxymethyl)cyclohexan-1-one
CID 21433535
4-benzylpiperidine-4-carboxylic acid
CID 18365178
3-benzyl-3-[(4-chlorophenyl)methyl]azetidine
CID 79451717
5-benzyl-5-methylpiperidin-2-one
CID 102737184
2-[1-[(4-methylphenyl)methyl]cyclopropyl]acetic acid
CID 22978374
5,5-dibenzyl-1,3-diazinan-2-one
CID 10978856
N-[(1-benzylcyclopentyl)methyl]-2-hydroxypropanamide
CID 110010083
3-[(3-benzyloxolan-3-yl)methylamino]-5,7-dimethyladamantane-1-carboxylic acid
CID 166433941
(4-benzyl-1-methylpiperidin-4-yl)methanol;hydrochloride
CID 169435400

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-benzyl-1,5-dimethyl-3-bicyclo[3.2.0]heptanyl]acetyl chloride?
The IUPAC name of 2-[(1S,5R)-3-benzyl-1,5-dimethyl-3-bicyclo[3.2.0]heptanyl]acetyl chloride (CID 59077274) is 2-[(1S,5R)-3-benzyl-1,5-dimethyl-3-bicyclo[3.2.0]heptanyl]acetyl chloride.
What is the SMILES notation for 2-[(1S,5R)-3-benzyl-1,5-dimethyl-3-bicyclo[3.2.0]heptanyl]acetyl chloride?
The canonical SMILES for 2-[(1S,5R)-3-benzyl-1,5-dimethyl-3-bicyclo[3.2.0]heptanyl]acetyl chloride is C[C@@]12CC[C@]1(C)CC(CC(=O)Cl)(Cc1ccccc1)C2.
What is the InChIKey of 2-[(1S,5R)-3-benzyl-1,5-dimethyl-3-bicyclo[3.2.0]heptanyl]acetyl chloride?
The InChIKey is KVMLUAXQCXJGPG-JWTNVVGKSA-N. The full InChI is InChI=1S/C18H23ClO/c1-16-8-9-17(16,2)13-18(12-16,11-15(19)20)10-14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3/t16-,17+,18?.
What are the key properties of 2-[(1S,5R)-3-benzyl-1,5-dimethyl-3-bicyclo[3.2.0]heptanyl]acetyl chloride?
2-[(1S,5R)-3-benzyl-1,5-dimethyl-3-bicyclo[3.2.0]heptanyl]acetyl chloride has a molecular weight of 290.83 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-benzyl-1,5-dimethyl-3-bicyclo[3.2.0]heptanyl]acetyl chloride is sourced from PubChem (CID 59077274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).