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

C35H40BClN2O4 — CID 58498897

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC(Cl)=C(c2ccc(-c3ccc4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3)cc2)C1
InChIInChI=1S/C35H40BClN2O4/c1-33(2,3)41-32(40)39-18-8-9-30(39)29-21-28(31(37)38-29)23-12-10-22(11-13-23)24-14-15-26-20-27(17-16-25(26)19-24)36-42-34(4,5)35(6,7)43-36/h10-17,19-20,30H,8-9,18,21H2,1-7H3/t30-/m0/s1
InChIKeyFXWRATJFJADHFD-PMERELPUSA-N
MW598.98 g/mol
LogP7.96
Rot. Bonds4

About 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

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 (PubChem CID 58498897) has the molecular formula C35H40BClN2O4 and a molecular weight of 598.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID58498897
Molecular FormulaC35H40BClN2O4
Molecular Weight598.98 g/mol
Exact Mass598.28
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC(Cl)=C(c2ccc(-c3ccc4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3)cc2)C1
InChIInChI=1S/C35H40BClN2O4/c1-33(2,3)41-32(40)39-18-8-9-30(39)29-21-28(31(37)38-29)23-12-10-22(11-13-23)24-14-15-26-20-27(17-16-25(26)19-24)36-42-34(4,5)35(6,7)43-36/h10-17,19-20,30H,8-9,18,21H2,1-7H3/t30-/m0/s1
InChIKeyFXWRATJFJADHFD-PMERELPUSA-N
XLogP7.96
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.98
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 58498649
tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 58498824
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
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 2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-2-yl]pyrrolidine-1-carboxylate
CID 153975935
tert-butyl 2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 76804683
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 (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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC(Cl)=C(c2ccc(-c3ccc4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3)cc2)C1.
What is the InChIKey of 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?
The InChIKey is FXWRATJFJADHFD-PMERELPUSA-N. The full InChI is InChI=1S/C35H40BClN2O4/c1-33(2,3)41-32(40)39-18-8-9-30(39)29-21-28(31(37)38-29)23-12-10-22(11-13-23)24-14-15-26-20-27(17-16-25(26)19-24)36-42-34(4,5)35(6,7)43-36/h10-17,19-20,30H,8-9,18,21H2,1-7H3/t30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 598.98 g/mol, XLogP of 7.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58498897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).