cis-ethyl (1S,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate

C12H21BO4 — CID 99866892

IUPACcis-ethyl (1S,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H]1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H21BO4/c1-6-15-10(14)8-7-9(8)13-16-11(2,3)12(4,5)17-13/h8-9H,6-7H2,1-5H3/t8-,9+/m0/s1
InChIKeyAAORUCVESAXSRS-DTWKUNHWSA-N
MW240.11 g/mol
LogP2.03
Rot. Bonds3

About cis-ethyl (1S,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate

cis-ethyl (1S,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate (PubChem CID 99866892) has the molecular formula C12H21BO4 and a molecular weight of 240.11 g/mol. Its IUPAC name is cis-ethyl (1S,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate
PubChem CID99866892
Molecular FormulaC12H21BO4
Molecular Weight240.11 g/mol
Exact Mass240.15
IUPAC Namecis-ethyl (1S,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H]1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H21BO4/c1-6-15-10(14)8-7-9(8)13-16-11(2,3)12(4,5)17-13/h8-9H,6-7H2,1-5H3/t8-,9+/m0/s1
InChIKeyAAORUCVESAXSRS-DTWKUNHWSA-N
XLogP2.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.11
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclopropane-1-carboxylate
CID 146082172
ethyl 2-aminocyclopropane-1-carboxylate
CID 53488445
ethyl 2-acetylcyclopropane-1-carboxylate
CID 12537328
trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 12547530
ethyl 4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 20525052
ethyl 2-propanoylcyclopropane-1-carboxylate
CID 59593706
trans-ethyl (1R,2R)-2-propanoylcyclopropane-1-carboxylate
CID 67601467
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
cis-ethyl (1R,2S)-2-acetylcyclobutane-1-carboxylate
CID 165354551
trans-ethyl (1S,2S)-2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylate
CID 131734383
trans-ethyl (1R,2R)-2-acetyloxycyclopropane-1-carboxylate
CID 11423844
ethyl (2S,3S,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate
CID 69033278

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate (CID 99866892) is cis-ethyl (1S,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@H]1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of cis-ethyl (1S,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate?
The InChIKey is AAORUCVESAXSRS-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H21BO4/c1-6-15-10(14)8-7-9(8)13-16-11(2,3)12(4,5)17-13/h8-9H,6-7H2,1-5H3/t8-,9+/m0/s1.
What are the key properties of cis-ethyl (1S,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate?
cis-ethyl (1S,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate has a molecular weight of 240.11 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 99866892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).