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

C39H52BN3O4 — CID 162071451

IUPACtert-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
SMILESCN1CCC2(CCc3c(B4OC(C)(C)C(C)(C)O4)ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)OC(C)(C)C)C5)cc4)c32)CC1
InChIInChI=1S/C39H52BN3O4/c1-36(2,3)45-35(44)43-21-9-10-33(43)32-24-28(25-41-32)26-11-13-27(14-12-26)29-15-16-31(40-46-37(4,5)38(6,7)47-40)30-17-18-39(34(29)30)19-22-42(8)23-20-39/h11-16,25,33H,9-10,17-24H2,1-8H3/t33-/m0/s1
InChIKeyWZMZJBMZHXKCQN-XIFFEERXSA-N
MW637.67 g/mol
LogP7.15
Rot. Bonds4

About 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

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 (PubChem CID 162071451) has the molecular formula C39H52BN3O4 and a molecular weight of 637.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID162071451
Molecular FormulaC39H52BN3O4
Molecular Weight637.67 g/mol
Exact Mass637.41
IUPAC Nametert-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
SMILESCN1CCC2(CCc3c(B4OC(C)(C)C(C)(C)O4)ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)OC(C)(C)C)C5)cc4)c32)CC1
InChIInChI=1S/C39H52BN3O4/c1-36(2,3)45-35(44)43-21-9-10-33(43)32-24-28(25-41-32)26-11-13-27(14-12-26)29-15-16-31(40-46-37(4,5)38(6,7)47-40)30-17-18-39(34(29)30)19-22-42(8)23-20-39/h11-16,25,33H,9-10,17-24H2,1-8H3/t33-/m0/s1
InChIKeyWZMZJBMZHXKCQN-XIFFEERXSA-N
XLogP7.15
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.67
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl (2S,4S)-4-fluoro-2-[4-[4-(6-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 157256604
tert-butyl 6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 161246464
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-[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 (2S)-2-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 90181265
tert-butyl 2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 90181278
tert-butyl (2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 90181310
tert-butyl (2S)-2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 90181312
tert-butyl 4-[2-ethyl-4-[[(1R)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate
CID 145759588

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC2(CCc3c(B4OC(C)(C)C(C)(C)O4)ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)OC(C)(C)C)C5)cc4)c32)CC1.
What is the InChIKey of 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?
The InChIKey is WZMZJBMZHXKCQN-XIFFEERXSA-N. The full InChI is InChI=1S/C39H52BN3O4/c1-36(2,3)45-35(44)43-21-9-10-33(43)32-24-28(25-41-32)26-11-13-27(14-12-26)29-15-16-31(40-46-37(4,5)38(6,7)47-40)30-17-18-39(34(29)30)19-22-42(8)23-20-39/h11-16,25,33H,9-10,17-24H2,1-8H3/t33-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 637.67 g/mol, XLogP of 7.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162071451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).