tert-butyl (1R,3S,5R)-3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C36H41BN2O4 — CID 58498952

IUPACtert-butyl (1R,3S,5R)-3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=NC=C(c2ccc(-c3ccc4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3)cc2)C1
InChIInChI=1S/C36H41BN2O4/c1-34(2,3)41-33(40)39-31-19-27(31)20-32(39)30-18-28(21-38-30)23-10-8-22(9-11-23)24-12-13-26-17-29(15-14-25(26)16-24)37-42-35(4,5)36(6,7)43-37/h8-17,21,27,31-32H,18-20H2,1-7H3/t27-,31-,32+/m1/s1
InChIKeyGFTCNNRNMGKJKE-HPENDQLSSA-N
MW576.55 g/mol
LogP7.39
Rot. Bonds4

About tert-butyl (1R,3S,5R)-3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5R)-3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 58498952) has the molecular formula C36H41BN2O4 and a molecular weight of 576.55 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,5R)-3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID58498952
Molecular FormulaC36H41BN2O4
Molecular Weight576.55 g/mol
Exact Mass576.32
IUPAC Nametert-butyl (1R,3S,5R)-3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=NC=C(c2ccc(-c3ccc4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3)cc2)C1
InChIInChI=1S/C36H41BN2O4/c1-34(2,3)41-33(40)39-31-19-27(31)20-32(39)30-18-28(21-38-30)23-10-8-22(9-11-23)24-12-13-26-17-29(15-14-25(26)16-24)37-42-35(4,5)36(6,7)43-37/h8-17,21,27,31-32H,18-20H2,1-7H3/t27-,31-,32+/m1/s1
InChIKeyGFTCNNRNMGKJKE-HPENDQLSSA-N
XLogP7.39
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.55
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,3S,5R)-3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,3S,5R)-3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58498703
tert-butyl (2S)-2-[5-chloro-4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58498897
tert-butyl (1R,3S,5R)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58498940
tert-butyl (1R,5R)-3-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58499017
tert-butyl (1R,3S,5R)-3-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58501754
tert-butyl 3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 123560784
tert-butyl (2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 157409325
tert-butyl (2S)-2-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,9,10-tetrahydropyren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 157547860
tert-butyl (1R,3S,5R)-3-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-inden-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 159378795
tert-butyl (2S)-2-[4-[4-[1'-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 162071451

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,5R)-3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 58498952) is tert-butyl (1R,3S,5R)-3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,5R)-3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=NC=C(c2ccc(-c3ccc4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3)cc2)C1.
What is the InChIKey of tert-butyl (1R,3S,5R)-3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is GFTCNNRNMGKJKE-HPENDQLSSA-N. The full InChI is InChI=1S/C36H41BN2O4/c1-34(2,3)41-33(40)39-31-19-27(31)20-32(39)30-18-28(21-38-30)23-10-8-22(9-11-23)24-12-13-26-17-29(15-14-25(26)16-24)37-42-35(4,5)36(6,7)43-37/h8-17,21,27,31-32H,18-20H2,1-7H3/t27-,31-,32+/m1/s1.
What are the key properties of tert-butyl (1R,3S,5R)-3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3S,5R)-3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 576.55 g/mol, XLogP of 7.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,5R)-3-[4-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 58498952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).