trans-methyl (1S,2R)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate

C17H23BO4 — CID 101251411

IUPACtrans-methyl (1S,2R)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(c2ccccc2)C[C@H]1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H23BO4/c1-15(2)16(3,4)22-18(21-15)13-11-17(13,14(19)20-5)12-9-7-6-8-10-12/h6-10,13H,11H2,1-5H3/t13-,17-/m1/s1
InChIKeyRUOKOEIJZACLSC-CXAGYDPISA-N
MW302.18 g/mol
LogP2.96
Rot. Bonds3

About trans-methyl (1S,2R)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate

trans-methyl (1S,2R)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate (PubChem CID 101251411) has the molecular formula C17H23BO4 and a molecular weight of 302.18 g/mol. Its IUPAC name is trans-methyl (1S,2R)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2R)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate
PubChem CID101251411
Molecular FormulaC17H23BO4
Molecular Weight302.18 g/mol
Exact Mass302.17
IUPAC Nametrans-methyl (1S,2R)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(c2ccccc2)C[C@H]1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H23BO4/c1-15(2)16(3,4)22-18(21-15)13-11-17(13,14(19)20-5)12-9-7-6-8-10-12/h6-10,13H,11H2,1-5H3/t13-,17-/m1/s1
InChIKeyRUOKOEIJZACLSC-CXAGYDPISA-N
XLogP2.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 52.96
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

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2R)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2R)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate (CID 101251411) is trans-methyl (1S,2R)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2R)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2R)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate is COC(=O)[C@@]1(c2ccccc2)C[C@H]1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of trans-methyl (1S,2R)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate?
The InChIKey is RUOKOEIJZACLSC-CXAGYDPISA-N. The full InChI is InChI=1S/C17H23BO4/c1-15(2)16(3,4)22-18(21-15)13-11-17(13,14(19)20-5)12-9-7-6-8-10-12/h6-10,13H,11H2,1-5H3/t13-,17-/m1/s1.
What are the key properties of trans-methyl (1S,2R)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate?
trans-methyl (1S,2R)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate has a molecular weight of 302.18 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2R)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 101251411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).