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

C35H40BNO4 — CID 159378795

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=Cc2ccc(-c3ccc4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3)cc2C1
InChIInChI=1S/C35H40BNO4/c1-33(2,3)39-32(38)37-30(19-28-20-31(28)37)27-16-24-10-8-22(15-26(24)17-27)21-9-11-25-18-29(13-12-23(25)14-21)36-40-34(4,5)35(6,7)41-36/h8-16,18,28,30-31H,17,19-20H2,1-7H3/t28-,30-,31+/m0/s1
InChIKeyWCLZGDFJVNYIIQ-LHGWWSMPSA-N
MW549.52 g/mol
LogP7.14
Rot. Bonds3

About 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

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 (PubChem CID 159378795) has the molecular formula C35H40BNO4 and a molecular weight of 549.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159378795
Molecular FormulaC35H40BNO4
Molecular Weight549.52 g/mol
Exact Mass549.31
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=Cc2ccc(-c3ccc4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3)cc2C1
InChIInChI=1S/C35H40BNO4/c1-33(2,3)39-32(38)37-30(19-28-20-31(28)37)27-16-24-10-8-22(15-26(24)17-27)21-9-11-25-18-29(13-12-23(25)14-21)36-40-34(4,5)35(6,7)41-36/h8-16,18,28,30-31H,17,19-20H2,1-7H3/t28-,30-,31+/m0/s1
InChIKeyWCLZGDFJVNYIIQ-LHGWWSMPSA-N
XLogP7.14
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.52
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 66981881
tert-butyl 3-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 77335603
tert-butyl (1R,3S,5R)-3-[5-[6-[2-[(1R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 160650078
tert-butyl 2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 76758592
tert-butyl (1S,3R,5S)-3-[5-[6-[3-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 66982259
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 (3R)-3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]morpholine-4-carboxylate
CID 58316134
tert-butyl (2S)-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 66981844
methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,5R)-3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate
CID 123966041
tert-butyl 3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 66982136
tert-butyl (1R,3S,4R)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 59611076

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=Cc2ccc(-c3ccc4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3)cc2C1.
What is the InChIKey of 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?
The InChIKey is WCLZGDFJVNYIIQ-LHGWWSMPSA-N. The full InChI is InChI=1S/C35H40BNO4/c1-33(2,3)39-32(38)37-30(19-28-20-31(28)37)27-16-24-10-8-22(15-26(24)17-27)21-9-11-25-18-29(13-12-23(25)14-21)36-40-34(4,5)35(6,7)41-36/h8-16,18,28,30-31H,17,19-20H2,1-7H3/t28-,30-,31+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 549.52 g/mol, XLogP of 7.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159378795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).