[(1S,2R,4S,6S)-6-butyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate

C13H21ClO2 — CID 42631854

IUPAC[(1S,2R,4S,6S)-6-butyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
SMILESCCCC[C@H]1C[C@H]2C[C@@H]1[C@H](OC(=O)CCl)C2
InChIInChI=1S/C13H21ClO2/c1-2-3-4-10-5-9-6-11(10)12(7-9)16-13(15)8-14/h9-12H,2-8H2,1H3/t9-,10-,11-,12+/m0/s1
InChIKeyYFQRQGGNBIYPCJ-FIQHERPVSA-N
MW244.76 g/mol
LogP3.37
Rot. Bonds5

About [(1S,2R,4S,6S)-6-butyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate

[(1S,2R,4S,6S)-6-butyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate (PubChem CID 42631854) has the molecular formula C13H21ClO2 and a molecular weight of 244.76 g/mol. Its IUPAC name is [(1S,2R,4S,6S)-6-butyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate.

Molecular Properties

Compound Name[(1S,2R,4S,6S)-6-butyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
PubChem CID42631854
Molecular FormulaC13H21ClO2
Molecular Weight244.76 g/mol
Exact Mass244.12
IUPAC Name[(1S,2R,4S,6S)-6-butyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
SMILESCCCC[C@H]1C[C@H]2C[C@@H]1[C@H](OC(=O)CCl)C2
InChIInChI=1S/C13H21ClO2/c1-2-3-4-10-5-9-6-11(10)12(7-9)16-13(15)8-14/h9-12H,2-8H2,1H3/t9-,10-,11-,12+/m0/s1
InChIKeyYFQRQGGNBIYPCJ-FIQHERPVSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.76
LogP ≤ 53.37
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

[6-[5-(5-oxooxolan-3-yl)pentyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 20731250
methyl 3-[(1R,2R)-2-butylcyclopropyl]propanoate
CID 13203150
[(1S,2R,3S)-2,3-dimethylcyclopentyl] 2-chloroacetate
CID 10012758
[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 59623490
cis-(1R,2R)-2-butylcyclopropan-1-ol
CID 14453673
cis-(1S,2S)-2-butylcyclopropan-1-ol
CID 14453674
[(3S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate
CID 117070315
[(1S,2R,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl] 2-chloroacetate
CID 125035363
sodium;hydride;(2-pentylcyclobutyl) acetate
CID 175295819
[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 161064225
1-butyl-2-(2-methylcyclopropyl)cyclopropane
CID 123941425
4-O-(2-bicyclo[2.2.1]heptanyl) 1-O-propyl butanedioate
CID 91702543

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,6S)-6-butyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate?
The IUPAC name of [(1S,2R,4S,6S)-6-butyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate (CID 42631854) is [(1S,2R,4S,6S)-6-butyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate.
What is the SMILES notation for [(1S,2R,4S,6S)-6-butyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate?
The canonical SMILES for [(1S,2R,4S,6S)-6-butyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate is CCCC[C@H]1C[C@H]2C[C@@H]1[C@H](OC(=O)CCl)C2.
What is the InChIKey of [(1S,2R,4S,6S)-6-butyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate?
The InChIKey is YFQRQGGNBIYPCJ-FIQHERPVSA-N. The full InChI is InChI=1S/C13H21ClO2/c1-2-3-4-10-5-9-6-11(10)12(7-9)16-13(15)8-14/h9-12H,2-8H2,1H3/t9-,10-,11-,12+/m0/s1.
What are the key properties of [(1S,2R,4S,6S)-6-butyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate?
[(1S,2R,4S,6S)-6-butyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate has a molecular weight of 244.76 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,6S)-6-butyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate is sourced from PubChem (CID 42631854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).