tert-butyl (1S,2S,5S)-2,5-dichloro-6-oxabicyclo[3.1.0]hexane-1-carboxylate

C10H14Cl2O3 — CID 101411815

IUPACtert-butyl (1S,2S,5S)-2,5-dichloro-6-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]12O[C@]1(Cl)CC[C@@H]2Cl
InChIInChI=1S/C10H14Cl2O3/c1-8(2,3)14-7(13)10-6(11)4-5-9(10,12)15-10/h6H,4-5H2,1-3H3/t6-,9+,10+/m0/s1
InChIKeyZDKMZCPMBCLWHK-WQGWLQIFSA-N
MW253.12 g/mol
LogP2.43
Rot. Bonds1

About tert-butyl (1S,2S,5S)-2,5-dichloro-6-oxabicyclo[3.1.0]hexane-1-carboxylate

tert-butyl (1S,2S,5S)-2,5-dichloro-6-oxabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 101411815) has the molecular formula C10H14Cl2O3 and a molecular weight of 253.12 g/mol. Its IUPAC name is tert-butyl (1S,2S,5S)-2,5-dichloro-6-oxabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,5S)-2,5-dichloro-6-oxabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID101411815
Molecular FormulaC10H14Cl2O3
Molecular Weight253.12 g/mol
Exact Mass252.03
IUPAC Nametert-butyl (1S,2S,5S)-2,5-dichloro-6-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]12O[C@]1(Cl)CC[C@@H]2Cl
InChIInChI=1S/C10H14Cl2O3/c1-8(2,3)14-7(13)10-6(11)4-5-9(10,12)15-10/h6H,4-5H2,1-3H3/t6-,9+,10+/m0/s1
InChIKeyZDKMZCPMBCLWHK-WQGWLQIFSA-N
XLogP2.43
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.12
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-tert-butyl (1S,2R)-1,2-diaminocyclopentane-1-carboxylate
CID 68828762
cis-tert-butyl (1S,3S)-2,2-dichloro-3-methyl-1-methylsulfanylcyclopropane-1-carboxylate
CID 117063224
ditert-butyl 1-chlorocyclopropane-1,2-dicarboxylate
CID 23158970
1-O'-tert-butyl 1-O-(chloromethyl) cyclopropane-1,1-dicarboxylate
CID 155592238
ditert-butyl 2-ethylcyclobutane-1,1-dicarboxylate
CID 175257362
tert-butyl 1-amino-4-tert-butylcyclohexane-1-carboxylate
CID 125425759
tert-butyl 1-hydroxycyclopentane-1-carboxylate
CID 86626433
tert-butyl 1-methoxycyclopropane-1-carboxylate
CID 156662901
tert-butyl 1-amino-5-hydroxycyclooctane-1-carboxylate
CID 155469441
tert-butyl (1R,3R,4R)-1-amino-3,4-dimethylcyclohexane-1-carboxylate
CID 125426362
tritert-butyl (1S,4S,6R,7R,8R,9S,10S)-7,9-dihydroxy-4-methoxy-5,11,12-trioxatricyclo[6.3.1.01,6]dodecane-8,9,10-tricarboxylate
CID 11800397
tert-butyl (1R)-2,2-dichlorocyclopropane-1-carboxylate
CID 7003899

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,5S)-2,5-dichloro-6-oxabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of tert-butyl (1S,2S,5S)-2,5-dichloro-6-oxabicyclo[3.1.0]hexane-1-carboxylate (CID 101411815) is tert-butyl (1S,2S,5S)-2,5-dichloro-6-oxabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,5S)-2,5-dichloro-6-oxabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,5S)-2,5-dichloro-6-oxabicyclo[3.1.0]hexane-1-carboxylate is CC(C)(C)OC(=O)[C@@]12O[C@]1(Cl)CC[C@@H]2Cl.
What is the InChIKey of tert-butyl (1S,2S,5S)-2,5-dichloro-6-oxabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is ZDKMZCPMBCLWHK-WQGWLQIFSA-N. The full InChI is InChI=1S/C10H14Cl2O3/c1-8(2,3)14-7(13)10-6(11)4-5-9(10,12)15-10/h6H,4-5H2,1-3H3/t6-,9+,10+/m0/s1.
What are the key properties of tert-butyl (1S,2S,5S)-2,5-dichloro-6-oxabicyclo[3.1.0]hexane-1-carboxylate?
tert-butyl (1S,2S,5S)-2,5-dichloro-6-oxabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 253.12 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,5S)-2,5-dichloro-6-oxabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 101411815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).