ethyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclopropane-1-carboxylate

C13H23BO4 — CID 146082172

IUPACethyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H23BO4/c1-6-16-11(15)10-7-9(10)8-14-17-12(2,3)13(4,5)18-14/h9-10H,6-8H2,1-5H3
InChIKeyIDZLNXIJBAUPGY-UHFFFAOYSA-N
MW254.13 g/mol
LogP2.28
Rot. Bonds4

About ethyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclopropane-1-carboxylate

ethyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclopropane-1-carboxylate (PubChem CID 146082172) has the molecular formula C13H23BO4 and a molecular weight of 254.13 g/mol. Its IUPAC name is ethyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclopropane-1-carboxylate
PubChem CID146082172
Molecular FormulaC13H23BO4
Molecular Weight254.13 g/mol
Exact Mass254.17
IUPAC Nameethyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H23BO4/c1-6-16-11(15)10-7-9(10)8-14-17-12(2,3)13(4,5)18-14/h9-10H,6-8H2,1-5H3
InChIKeyIDZLNXIJBAUPGY-UHFFFAOYSA-N
XLogP2.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.28
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

cis-ethyl (1S,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate
CID 99866892
cis-ethyl (1R,2R)-2-propylcyclopropane-1-carboxylate
CID 45090224
ethyl 2-aminocyclopropane-1-carboxylate
CID 53488445
cis-ethyl (1R,2R)-2-(methylaminomethyl)cyclopropane-1-carboxylate
CID 13039526
cis-ethyl (1R,2S)-2-[(2R)-2-amino-3-ethoxy-3-oxopropyl]cyclopropane-1-carboxylate
CID 57095228
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
cis-ethyl (1R,2R)-2-(trifluoromethoxymethyl)cyclopropane-1-carboxylate
CID 142540009
ethyl 2-acetylcyclopropane-1-carboxylate
CID 12537328
trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 12547530
ethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoate
CID 57361022
ethyl (1S,2R,4S)-2-ethyl-4-(2-hydroxyethyl)cyclopentane-1-carboxylate
CID 86678539
ethyl 2-(8-chlorooctyl)cyclopropane-1-carboxylate
CID 139889614

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclopropane-1-carboxylate (CID 146082172) is ethyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclopropane-1-carboxylate is CCOC(=O)C1CC1CB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of ethyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclopropane-1-carboxylate?
The InChIKey is IDZLNXIJBAUPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BO4/c1-6-16-11(15)10-7-9(10)8-14-17-12(2,3)13(4,5)18-14/h9-10H,6-8H2,1-5H3.
What are the key properties of ethyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclopropane-1-carboxylate?
ethyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclopropane-1-carboxylate has a molecular weight of 254.13 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 146082172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).