tert-butyl (1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C27H37BN2O4 — CID 158117409

IUPACtert-butyl (1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C27H37BN2O4/c1-25(2,3)32-24(31)30-21-13-10-18(14-21)23(30)22-15-19(16-29-22)17-8-11-20(12-9-17)28-33-26(4,5)27(6,7)34-28/h8-9,11-12,16,18,21,23H,10,13-15H2,1-7H3/t18-,21+,23-/m0/s1
InChIKeyGNSXOEOLMFBKHV-ZEYPLWLESA-N
MW464.42 g/mol
LogP4.96
Rot. Bonds3

About tert-butyl (1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 158117409) has the molecular formula C27H37BN2O4 and a molecular weight of 464.42 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID158117409
Molecular FormulaC27H37BN2O4
Molecular Weight464.42 g/mol
Exact Mass464.28
IUPAC Nametert-butyl (1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C27H37BN2O4/c1-25(2,3)32-24(31)30-21-13-10-18(14-21)23(30)22-15-19(16-29-22)17-8-11-20(12-9-17)28-33-26(4,5)27(6,7)34-28/h8-9,11-12,16,18,21,23H,10,13-15H2,1-7H3/t18-,21+,23-/m0/s1
InChIKeyGNSXOEOLMFBKHV-ZEYPLWLESA-N
XLogP4.96
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 54.96
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,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,4S)-4-fluoro-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate
CID 58294261
tert-butyl (2S,4R)-4-fluoro-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentyl]pyrrolidine-1-carboxylate
CID 58294273
[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 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)-4-cyclopropyl-2-[4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate
CID 58432467
tert-butyl (2S)-4-methyl-2-[4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate
CID 58432527
tert-butyl (2S)-4-ethyl-2-[4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate
CID 58432544
tert-butyl (2S,4E)-4-ethylidene-2-[4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58432548
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 158117409) is tert-butyl (1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.
What is the InChIKey of tert-butyl (1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is GNSXOEOLMFBKHV-ZEYPLWLESA-N. The full InChI is InChI=1S/C27H37BN2O4/c1-25(2,3)32-24(31)30-21-13-10-18(14-21)23(30)22-15-19(16-29-22)17-8-11-20(12-9-17)28-33-26(4,5)27(6,7)34-28/h8-9,11-12,16,18,21,23H,10,13-15H2,1-7H3/t18-,21+,23-/m0/s1.
What are the key properties of tert-butyl (1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 464.42 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 158117409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).