tert-butyl 3-[[(1R,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]-1-methylpyrazole-5-carboxylate

C19H29BN2O4 — CID 162300010

IUPACtert-butyl 3-[[(1R,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]-1-methylpyrazole-5-carboxylate
SMILESCn1nc(CB2OC3C[C@H]4C[C@@H](C3O2)C4(C)C)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C19H29BN2O4/c1-18(2,3)24-17(23)14-9-12(21-22(14)6)10-20-25-15-8-11-7-13(16(15)26-20)19(11,4)5/h9,11,13,15-16H,7-8,10H2,1-6H3/t11-,13+,15?,16?/m1/s1
InChIKeyUIOWBMRTPLMSJG-UXWRLGMKSA-N
MW360.26 g/mol
LogP2.80
Rot. Bonds3

About tert-butyl 3-[[(1R,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]-1-methylpyrazole-5-carboxylate

tert-butyl 3-[[(1R,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]-1-methylpyrazole-5-carboxylate (PubChem CID 162300010) has the molecular formula C19H29BN2O4 and a molecular weight of 360.26 g/mol. Its IUPAC name is tert-butyl 3-[[(1R,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(1R,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]-1-methylpyrazole-5-carboxylate
PubChem CID162300010
Molecular FormulaC19H29BN2O4
Molecular Weight360.26 g/mol
Exact Mass360.22
IUPAC Nametert-butyl 3-[[(1R,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]-1-methylpyrazole-5-carboxylate
SMILESCn1nc(CB2OC3C[C@H]4C[C@@H](C3O2)C4(C)C)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C19H29BN2O4/c1-18(2,3)24-17(23)14-9-12(21-22(14)6)10-20-25-15-8-11-7-13(16(15)26-20)19(11,4)5/h9,11,13,15-16H,7-8,10H2,1-6H3/t11-,13+,15?,16?/m1/s1
InChIKeyUIOWBMRTPLMSJG-UXWRLGMKSA-N
XLogP2.80
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[(1R,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]-1-methylpyrazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(1R,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of tert-butyl 3-[[(1R,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]-1-methylpyrazole-5-carboxylate (CID 162300010) is tert-butyl 3-[[(1R,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(1R,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-[[(1R,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]-1-methylpyrazole-5-carboxylate is Cn1nc(CB2OC3C[C@H]4C[C@@H](C3O2)C4(C)C)cc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[(1R,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]-1-methylpyrazole-5-carboxylate?
The InChIKey is UIOWBMRTPLMSJG-UXWRLGMKSA-N. The full InChI is InChI=1S/C19H29BN2O4/c1-18(2,3)24-17(23)14-9-12(21-22(14)6)10-20-25-15-8-11-7-13(16(15)26-20)19(11,4)5/h9,11,13,15-16H,7-8,10H2,1-6H3/t11-,13+,15?,16?/m1/s1.
What are the key properties of tert-butyl 3-[[(1R,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]-1-methylpyrazole-5-carboxylate?
tert-butyl 3-[[(1R,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]-1-methylpyrazole-5-carboxylate has a molecular weight of 360.26 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(1R,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 162300010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).