tert-butyl (1S,6R,7R)-7-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate

C24H34BClN2O5 — CID 176677003

IUPACtert-butyl (1S,6R,7R)-7-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate
SMILESCC(C)(C)OC(=O)C12CC[C@@H]3[C@@H](c4cc(Cl)nc(B5OC(C)(C)C(C)(C)O5)c4)OC[C@H](C1)N32
InChIInChI=1S/C24H34BClN2O5/c1-21(2,3)31-20(29)24-9-8-16-19(30-13-15(12-24)28(16)24)14-10-17(27-18(26)11-14)25-32-22(4,5)23(6,7)33-25/h10-11,15-16,19H,8-9,12-13H2,1-7H3/t15-,16+,19+,24?/m0/s1
InChIKeyCKYBRWGMHNJDQR-KZCMZVOFSA-N
MW476.81 g/mol
LogP3.42
Rot. Bonds3

About tert-butyl (1S,6R,7R)-7-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate

tert-butyl (1S,6R,7R)-7-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate (PubChem CID 176677003) has the molecular formula C24H34BClN2O5 and a molecular weight of 476.81 g/mol. Its IUPAC name is tert-butyl (1S,6R,7R)-7-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6R,7R)-7-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate
PubChem CID176677003
Molecular FormulaC24H34BClN2O5
Molecular Weight476.81 g/mol
Exact Mass476.22
IUPAC Nametert-butyl (1S,6R,7R)-7-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate
SMILESCC(C)(C)OC(=O)C12CC[C@@H]3[C@@H](c4cc(Cl)nc(B5OC(C)(C)C(C)(C)O5)c4)OC[C@H](C1)N32
InChIInChI=1S/C24H34BClN2O5/c1-21(2,3)31-20(29)24-9-8-16-19(30-13-15(12-24)28(16)24)14-10-17(27-18(26)11-14)25-32-22(4,5)23(6,7)33-25/h10-11,15-16,19H,8-9,12-13H2,1-7H3/t15-,16+,19+,24?/m0/s1
InChIKeyCKYBRWGMHNJDQR-KZCMZVOFSA-N
XLogP3.42
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.81
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl (1S,6R,7R)-7-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,6R,7R)-7-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate
CID 176676962
tert-butyl (3R,5R)-4-acetyl-3-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-5-iodopiperazine-1-carboxylate
CID 176676869
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazol-2-yl]piperidine-1-carboxylate
CID 102306514
tert-butyl 3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172644989
tert-butyl 4-(3-amino-6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 170307138
tert-butyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 174152561
tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate
CID 168993042
tert-butyl 3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172645418
tert-butyl 2-(2,6-dichloro-4-pyridinyl)azetidine-1-carboxylate
CID 170323359
tert-butyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 154791970
tert-butyl 4-[4-cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 172644335
tert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 121225972

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6R,7R)-7-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate?
The IUPAC name of tert-butyl (1S,6R,7R)-7-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate (CID 176677003) is tert-butyl (1S,6R,7R)-7-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,6R,7R)-7-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,6R,7R)-7-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate is CC(C)(C)OC(=O)C12CC[C@@H]3[C@@H](c4cc(Cl)nc(B5OC(C)(C)C(C)(C)O5)c4)OC[C@H](C1)N32.
What is the InChIKey of tert-butyl (1S,6R,7R)-7-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate?
The InChIKey is CKYBRWGMHNJDQR-KZCMZVOFSA-N. The full InChI is InChI=1S/C24H34BClN2O5/c1-21(2,3)31-20(29)24-9-8-16-19(30-13-15(12-24)28(16)24)14-10-17(27-18(26)11-14)25-32-22(4,5)23(6,7)33-25/h10-11,15-16,19H,8-9,12-13H2,1-7H3/t15-,16+,19+,24?/m0/s1.
What are the key properties of tert-butyl (1S,6R,7R)-7-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate?
tert-butyl (1S,6R,7R)-7-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate has a molecular weight of 476.81 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,6R,7R)-7-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-8-oxa-10-azatricyclo[4.3.1.03,10]decane-3-carboxylate is sourced from PubChem (CID 176677003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).