trans-methyl (1S,3S)-3-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexane-1-carboxylate

C19H27BO5 — CID 164901490

IUPACtrans-methyl (1S,3S)-3-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@H](Oc2ccc(B3OC(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C19H27BO5/c1-13-19(2,3)25-20(24-13)15-8-10-16(11-9-15)23-17-7-5-6-14(12-17)18(21)22-4/h8-11,13-14,17H,5-7,12H2,1-4H3/t13?,14-,17-/m0/s1
InChIKeyUKLUMFTXFWONGL-HUUYTVAOSA-N
MW346.23 g/mol
LogP2.71
Rot. Bonds4

About trans-methyl (1S,3S)-3-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexane-1-carboxylate

trans-methyl (1S,3S)-3-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexane-1-carboxylate (PubChem CID 164901490) has the molecular formula C19H27BO5 and a molecular weight of 346.23 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3S)-3-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexane-1-carboxylate
PubChem CID164901490
Molecular FormulaC19H27BO5
Molecular Weight346.23 g/mol
Exact Mass346.20
IUPAC Nametrans-methyl (1S,3S)-3-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@H](Oc2ccc(B3OC(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C19H27BO5/c1-13-19(2,3)25-20(24-13)15-8-10-16(11-9-15)23-17-7-5-6-14(12-17)18(21)22-4/h8-11,13-14,17H,5-7,12H2,1-4H3/t13?,14-,17-/m0/s1
InChIKeyUKLUMFTXFWONGL-HUUYTVAOSA-N
XLogP2.71
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 52.71
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

2-(3-cyclobutyloxy-4-methylphenyl)-4,4,5-trimethyl-1,3,2-dioxaborolane
CID 142617788
trans-methyl (1S,3S)-3-[4-(4-ethyltriazol-1-yl)phenoxy]cyclohexane-1-carboxylate
CID 163726670
methyl 3-methoxycyclohexane-1-carboxylate
CID 22933793
2-(4-cyclopentyloxyphenyl)-5,5-dimethyl-1,3,2-dioxaborinane
CID 58452861
methyl (1S)-3-methylcyclohexane-1-carboxylate
CID 89338226
cis-methyl (1R,3S)-3-methylcyclohexane-1-carboxylate
CID 91799283
2-methyl-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidin-1-yl]propan-1-one
CID 162677583
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
trans-methyl (1S,3S)-3-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 155668059
cis-methyl (1S,3R)-3-(dimethylamino)cyclohexane-1-carboxylate
CID 129463117
[(1R,3R)-3-methoxycarbonylcyclohexyl] furan-3-carboxylate
CID 99790023
methyl 3-cyclopentyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 138111021

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3S)-3-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexane-1-carboxylate (CID 164901490) is trans-methyl (1S,3S)-3-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3S)-3-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3S)-3-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexane-1-carboxylate is COC(=O)[C@H]1CCC[C@H](Oc2ccc(B3OC(C)C(C)(C)O3)cc2)C1.
What is the InChIKey of trans-methyl (1S,3S)-3-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexane-1-carboxylate?
The InChIKey is UKLUMFTXFWONGL-HUUYTVAOSA-N. The full InChI is InChI=1S/C19H27BO5/c1-13-19(2,3)25-20(24-13)15-8-10-16(11-9-15)23-17-7-5-6-14(12-17)18(21)22-4/h8-11,13-14,17H,5-7,12H2,1-4H3/t13?,14-,17-/m0/s1.
What are the key properties of trans-methyl (1S,3S)-3-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexane-1-carboxylate?
trans-methyl (1S,3S)-3-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexane-1-carboxylate has a molecular weight of 346.23 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3S)-3-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 164901490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).