tert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate

C27H37BN2O4 — CID 158226488

IUPACtert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC2=C(C1)c1ccc(B3OC(C)(C)C(C)(C)O3)cc1CC2
InChIInChI=1S/C27H37BN2O4/c1-25(2,3)32-24(31)30-14-8-9-23(30)22-16-20-19-12-11-18(15-17(19)10-13-21(20)29-22)28-33-26(4,5)27(6,7)34-28/h11-12,15,23H,8-10,13-14,16H2,1-7H3/t23-/m0/s1
InChIKeyYQXUJRJLEPUEJZ-QHCPKHFHSA-N
MW464.42 g/mol
LogP4.89
Rot. Bonds2

About tert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 158226488) has the molecular formula C27H37BN2O4 and a molecular weight of 464.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate
PubChem CID158226488
Molecular FormulaC27H37BN2O4
Molecular Weight464.42 g/mol
Exact Mass464.28
IUPAC Nametert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC2=C(C1)c1ccc(B3OC(C)(C)C(C)(C)O3)cc1CC2
InChIInChI=1S/C27H37BN2O4/c1-25(2,3)32-24(31)30-14-8-9-23(30)22-16-20-19-12-11-18(15-17(19)10-13-21(20)29-22)28-33-26(4,5)27(6,7)34-28/h11-12,15,23H,8-10,13-14,16H2,1-7H3/t23-/m0/s1
InChIKeyYQXUJRJLEPUEJZ-QHCPKHFHSA-N
XLogP4.89
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]boronic acid
CID 58490430
tert-butyl (2S)-4,4-difluoro-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490627
tert-butyl (2S,4S)-4-fluoro-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 157256603
tert-butyl 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58287747
tert-butyl (2S)-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate
CID 58294351
tert-butyl (2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 58315987
tert-butyl (2S)-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490353
tert-butyl (2S)-2-[4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490701
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate (CID 158226488) is tert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC2=C(C1)c1ccc(B3OC(C)(C)C(C)(C)O3)cc1CC2.
What is the InChIKey of tert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is YQXUJRJLEPUEJZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H37BN2O4/c1-25(2,3)32-24(31)30-14-8-9-23(30)22-16-20-19-12-11-18(15-17(19)10-13-21(20)29-22)28-33-26(4,5)27(6,7)34-28/h11-12,15,23H,8-10,13-14,16H2,1-7H3/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 464.42 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158226488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).