methyl 3-phenylmethoxy-4-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyridine-2-carboxylate

C24H28BNO5 — CID 153353753

IUPACmethyl 3-phenylmethoxy-4-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1nccc(B2OC3CC4CC(C4(C)C)C3(C)O2)c1OCc1ccccc1
InChIInChI=1S/C24H28BNO5/c1-23(2)16-12-18(23)24(3)19(13-16)30-25(31-24)17-10-11-26-20(22(27)28-4)21(17)29-14-15-8-6-5-7-9-15/h5-11,16,18-19H,12-14H2,1-4H3
InChIKeyZBMRKHGDACIJIC-UHFFFAOYSA-N
MW421.30 g/mol
LogP3.38
Rot. Bonds5

About methyl 3-phenylmethoxy-4-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyridine-2-carboxylate

methyl 3-phenylmethoxy-4-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyridine-2-carboxylate (PubChem CID 153353753) has the molecular formula C24H28BNO5 and a molecular weight of 421.30 g/mol. Its IUPAC name is methyl 3-phenylmethoxy-4-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-phenylmethoxy-4-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyridine-2-carboxylate
PubChem CID153353753
Molecular FormulaC24H28BNO5
Molecular Weight421.30 g/mol
Exact Mass421.21
IUPAC Namemethyl 3-phenylmethoxy-4-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1nccc(B2OC3CC4CC(C4(C)C)C3(C)O2)c1OCc1ccccc1
InChIInChI=1S/C24H28BNO5/c1-23(2)16-12-18(23)24(3)19(13-16)30-25(31-24)17-10-11-26-20(22(27)28-4)21(17)29-14-15-8-6-5-7-9-15/h5-11,16,18-19H,12-14H2,1-4H3
InChIKeyZBMRKHGDACIJIC-UHFFFAOYSA-N
XLogP3.38
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-phenylmethoxy-4-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyridine-2-carboxylate with MolForge

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Related Compounds

2-methoxy-3-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoic acid
CID 138111128
4-(2-methoxyphenyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 20612674
(1S,2S,6S,8S)-4-(2-methoxyphenyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 142649118
methyl hypochlorite;2-phenyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 142596368
tert-butyl 2,6-dimethoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;[2,4-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
CID 161491553
(1R)-2-phenyl-1-[(1R,2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 122130654
2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 57358170
tert-butyl 6-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate
CID 153470764
tert-butyl 5-fluoro-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate
CID 153470767
[(2S)-1-oxo-3-phenyl-1-[[3-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]propan-2-yl]azanium chloride
CID 86576319
methyl 4-phenylmethoxy-2,6-naphthyridine-3-carboxylate
CID 176830175
(1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 134853728

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenylmethoxy-4-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyridine-2-carboxylate?
The IUPAC name of methyl 3-phenylmethoxy-4-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyridine-2-carboxylate (CID 153353753) is methyl 3-phenylmethoxy-4-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-phenylmethoxy-4-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyridine-2-carboxylate?
The canonical SMILES for methyl 3-phenylmethoxy-4-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyridine-2-carboxylate is COC(=O)c1nccc(B2OC3CC4CC(C4(C)C)C3(C)O2)c1OCc1ccccc1.
What is the InChIKey of methyl 3-phenylmethoxy-4-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyridine-2-carboxylate?
The InChIKey is ZBMRKHGDACIJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BNO5/c1-23(2)16-12-18(23)24(3)19(13-16)30-25(31-24)17-10-11-26-20(22(27)28-4)21(17)29-14-15-8-6-5-7-9-15/h5-11,16,18-19H,12-14H2,1-4H3.
What are the key properties of methyl 3-phenylmethoxy-4-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyridine-2-carboxylate?
methyl 3-phenylmethoxy-4-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyridine-2-carboxylate has a molecular weight of 421.30 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenylmethoxy-4-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyridine-2-carboxylate is sourced from PubChem (CID 153353753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).