1-chloroethyl (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) carbonate

C13H21ClO3 — CID 86119234

IUPAC1-chloroethyl (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) carbonate
SMILESCC(Cl)OC(=O)OC1C2(C)CCC(C2)C1(C)C
InChIInChI=1S/C13H21ClO3/c1-8(14)16-11(15)17-10-12(2,3)9-5-6-13(10,4)7-9/h8-10H,5-7H2,1-4H3
InChIKeyWLNXTZLWVWXPPY-UHFFFAOYSA-N
MW260.76 g/mol
LogP3.94
Rot. Bonds2

About 1-chloroethyl (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) carbonate

1-chloroethyl (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) carbonate (PubChem CID 86119234) has the molecular formula C13H21ClO3 and a molecular weight of 260.76 g/mol. Its IUPAC name is 1-chloroethyl (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) carbonate.

Molecular Properties

Compound Name1-chloroethyl (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) carbonate
PubChem CID86119234
Molecular FormulaC13H21ClO3
Molecular Weight260.76 g/mol
Exact Mass260.12
IUPAC Name1-chloroethyl (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) carbonate
SMILESCC(Cl)OC(=O)OC1C2(C)CCC(C2)C1(C)C
InChIInChI=1S/C13H21ClO3/c1-8(14)16-11(15)17-10-12(2,3)9-5-6-13(10,4)7-9/h8-10H,5-7H2,1-4H3
InChIKeyWLNXTZLWVWXPPY-UHFFFAOYSA-N
XLogP3.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloropropanoate
CID 14518144
(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 18786802
O-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)] carbamothioate
CID 130018039
1,3,3-trimethyl-2-(3-methylbutan-2-yloxy)bicyclo[2.2.1]heptane
CID 71217404
[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,5-dihydroxybenzoate
CID 102122902
trans-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R,3R)-2,3-diphenylcyclopropane-1-carboxylate
CID 101216321
[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (4R)-4-pyrrol-1-ylheptanoate
CID 101152253
(2R)-1-[di(propan-2-yl)amino]-3-[[(1S,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124765190
[(1S)-1-chloroethyl] [(1R)-1-chloroethyl] carbonate
CID 124561868
methyl 2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propanoate
CID 115400720
1-[di(propan-2-yl)amino]-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride
CID 45283722
(2S)-2-amino-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide
CID 78995759

Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) carbonate?
The IUPAC name of 1-chloroethyl (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) carbonate (CID 86119234) is 1-chloroethyl (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) carbonate.
What is the SMILES notation for 1-chloroethyl (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) carbonate?
The canonical SMILES for 1-chloroethyl (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) carbonate is CC(Cl)OC(=O)OC1C2(C)CCC(C2)C1(C)C.
What is the InChIKey of 1-chloroethyl (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) carbonate?
The InChIKey is WLNXTZLWVWXPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClO3/c1-8(14)16-11(15)17-10-12(2,3)9-5-6-13(10,4)7-9/h8-10H,5-7H2,1-4H3.
What are the key properties of 1-chloroethyl (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) carbonate?
1-chloroethyl (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) carbonate has a molecular weight of 260.76 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) carbonate is sourced from PubChem (CID 86119234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).