tert-butyl (2S,4S)-2-[4-[6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]butoxymethyl]-4-(methoxymethoxymethyl)pyrrolidine-1-carboxylate

C35H55BClN3O8 — CID 177330800

IUPACtert-butyl (2S,4S)-2-[4-[6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]butoxymethyl]-4-(methoxymethoxymethyl)pyrrolidine-1-carboxylate
SMILESCOCOC[C@H]1C[C@@H](COCCCCc2c(Cl)cc3c(cnn3C3CCCCO3)c2B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C35H55BClN3O8/c1-33(2,3)46-32(41)39-20-24(21-44-23-42-8)17-25(39)22-43-15-11-9-13-26-28(37)18-29-27(19-38-40(29)30-14-10-12-16-45-30)31(26)36-47-34(4,5)35(6,7)48-36/h18-19,24-25,30H,9-17,20-23H2,1-8H3/t24-,25-,30?/m0/s1
InChIKeyRXKBBXHZGPSGJD-IGSIKQDTSA-N
MW692.10 g/mol
LogP6.27
Rot. Bonds13

About tert-butyl (2S,4S)-2-[4-[6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]butoxymethyl]-4-(methoxymethoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[4-[6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]butoxymethyl]-4-(methoxymethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 177330800) has the molecular formula C35H55BClN3O8 and a molecular weight of 692.10 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[4-[6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]butoxymethyl]-4-(methoxymethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[4-[6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]butoxymethyl]-4-(methoxymethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID177330800
Molecular FormulaC35H55BClN3O8
Molecular Weight692.10 g/mol
Exact Mass691.38
IUPAC Nametert-butyl (2S,4S)-2-[4-[6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]butoxymethyl]-4-(methoxymethoxymethyl)pyrrolidine-1-carboxylate
SMILESCOCOC[C@H]1C[C@@H](COCCCCc2c(Cl)cc3c(cnn3C3CCCCO3)c2B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C35H55BClN3O8/c1-33(2,3)46-32(41)39-20-24(21-44-23-42-8)17-25(39)22-43-15-11-9-13-26-28(37)18-29-27(19-38-40(29)30-14-10-12-16-45-30)31(26)36-47-34(4,5)35(6,7)48-36/h18-19,24-25,30H,9-17,20-23H2,1-8H3/t24-,25-,30?/m0/s1
InChIKeyRXKBBXHZGPSGJD-IGSIKQDTSA-N
XLogP6.27
TPSA102.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.10
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]cycloheptane-1-carboxylate
CID 177285066
tert-butyl (3aR,7aR)-1-[5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]pentanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate
CID 171613116
tert-butyl (3R)-3-[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butylsulfinylmethyl]piperidine-1-carboxylate
CID 171613105
tert-butyl (3R)-3-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propoxycarbonylamino]-3-methylazepane-1-carboxylate
CID 171613391
5-cyclopropyl-6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 164534746
tert-butyl 3-[2-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propyl]-1,3-oxazol-5-yl]piperidine-1-carboxylate
CID 171613473
1-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-2-(cyclopropylmethoxy)ethanone;6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 177330275
tert-butyl-dimethyl-[2-[1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-5H-cyclopenta[f]indazol-5-yl]ethoxy]silane
CID 171613648
tert-butyl 6-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-6-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 154696835
tert-butyl 3-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethoxycarbonylamino]-6-azaspiro[3.5]nonane-6-carboxylate
CID 171613467
5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine
CID 168837634
5-ethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[f]indazole
CID 164535354

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[4-[6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]butoxymethyl]-4-(methoxymethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[4-[6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]butoxymethyl]-4-(methoxymethoxymethyl)pyrrolidine-1-carboxylate (CID 177330800) is tert-butyl (2S,4S)-2-[4-[6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]butoxymethyl]-4-(methoxymethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[4-[6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]butoxymethyl]-4-(methoxymethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[4-[6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]butoxymethyl]-4-(methoxymethoxymethyl)pyrrolidine-1-carboxylate is COCOC[C@H]1C[C@@H](COCCCCc2c(Cl)cc3c(cnn3C3CCCCO3)c2B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4S)-2-[4-[6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]butoxymethyl]-4-(methoxymethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is RXKBBXHZGPSGJD-IGSIKQDTSA-N. The full InChI is InChI=1S/C35H55BClN3O8/c1-33(2,3)46-32(41)39-20-24(21-44-23-42-8)17-25(39)22-43-15-11-9-13-26-28(37)18-29-27(19-38-40(29)30-14-10-12-16-45-30)31(26)36-47-34(4,5)35(6,7)48-36/h18-19,24-25,30H,9-17,20-23H2,1-8H3/t24-,25-,30?/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[4-[6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]butoxymethyl]-4-(methoxymethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[4-[6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]butoxymethyl]-4-(methoxymethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 692.10 g/mol, XLogP of 6.27, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[4-[6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]butoxymethyl]-4-(methoxymethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 177330800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).