trans-ethyl (1S,2S)-2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylate

C19H27BO5 — CID 131734383

IUPACtrans-ethyl (1S,2S)-2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(OC)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C19H27BO5/c1-7-23-17(21)14-11-13(14)12-8-9-16(22-6)15(10-12)20-24-18(2,3)19(4,5)25-20/h8-10,13-14H,7,11H2,1-6H3/t13-,14+/m1/s1
InChIKeyPPWAZIIKNCNCBW-KGLIPLIRSA-N
MW346.23 g/mol
LogP2.66
Rot. Bonds5

About trans-ethyl (1S,2S)-2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylate (PubChem CID 131734383) has the molecular formula C19H27BO5 and a molecular weight of 346.23 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylate
PubChem CID131734383
Molecular FormulaC19H27BO5
Molecular Weight346.23 g/mol
Exact Mass346.20
IUPAC Nametrans-ethyl (1S,2S)-2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(OC)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C19H27BO5/c1-7-23-17(21)14-11-13(14)12-8-9-16(22-6)15(10-12)20-24-18(2,3)19(4,5)25-20/h8-10,13-14H,7,11H2,1-6H3/t13-,14+/m1/s1
InChIKeyPPWAZIIKNCNCBW-KGLIPLIRSA-N
XLogP2.66
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 58120060
cis-ethyl (1S,2R)-2-naphthalen-2-ylcyclopropane-1-carboxylate
CID 15758689
cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate
CID 125470953
ethyl 2-(4-cyclohexylphenyl)cyclopropane-1-carboxylate
CID 70420444
trans-ethyl (1R,2R)-2-(2-fluoro-4-pyridinyl)cyclopropane-1-carboxylate
CID 90220502
trans-(1S,2S)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylic acid
CID 162342738
cyclopropylmethyl 2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclopropane-1-carboxylate
CID 147114747
ethyl 2-(4-methyl-3-methylsulfonylphenyl)cyclopropane-1-carboxylate
CID 164906873
ethyl 2-[3-chloro-4-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate
CID 167287354
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
trans-ethyl (1R,2R)-2-(5-methoxy-2-pyridinyl)cyclopropane-1-carboxylate
CID 177320992
trans-ethyl (1S,2S)-2-(4-ethenylphenyl)cyclopropane-1-carboxylate
CID 101266257

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylate?
The IUPAC name of 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) is trans-ethyl (1S,2S)-2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1c1ccc(OC)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of trans-ethyl (1S,2S)-2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylate?
The InChIKey is PPWAZIIKNCNCBW-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H27BO5/c1-7-23-17(21)14-11-13(14)12-8-9-16(22-6)15(10-12)20-24-18(2,3)19(4,5)25-20/h8-10,13-14H,7,11H2,1-6H3/t13-,14+/m1/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylate has a molecular weight of 346.23 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 131734383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).