tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]methyl]pyrrolidine-1-carboxylate

C22H30BrN3O3 — CID 154980153

IUPACtert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Cc2cc(Br)cc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C22H30BrN3O3/c1-22(2,3)29-21(27)25-8-7-15(14-25)10-16-11-17(23)12-19-18(16)13-24-26(19)20-6-4-5-9-28-20/h11-13,15,20H,4-10,14H2,1-3H3/t15-,20?/m1/s1
InChIKeyLOGYZKZIQJMBJW-IWPPFLRJSA-N
MW464.40 g/mol
LogP5.30
Rot. Bonds3

About tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 154980153) has the molecular formula C22H30BrN3O3 and a molecular weight of 464.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID154980153
Molecular FormulaC22H30BrN3O3
Molecular Weight464.40 g/mol
Exact Mass463.15
IUPAC Nametert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Cc2cc(Br)cc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C22H30BrN3O3/c1-22(2,3)29-21(27)25-8-7-15(14-25)10-16-11-17(23)12-19-18(16)13-24-26(19)20-6-4-5-9-28-20/h11-13,15,20H,4-10,14H2,1-3H3/t15-,20?/m1/s1
InChIKeyLOGYZKZIQJMBJW-IWPPFLRJSA-N
XLogP5.30
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.40
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-5-yl]oxymethyl]azetidine-1-carboxylate
CID 162517315
tert-butyl (3S)-3-[2-[[2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]methoxy]ethyl]piperidine-1-carboxylate
CID 177285111
tert-butyl (3R)-3-[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butylsulfinylmethyl]piperidine-1-carboxylate
CID 171613105
tert-butyl (3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate
CID 140959039
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 4-[5-amino-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
CID 126486097
tert-butyl 2-[1-[4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]butoxy]ethyl]morpholine-4-carboxylate
CID 171613149
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-[3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propyl]-1,3-oxazol-5-yl]piperidine-1-carboxylate
CID 171613473
tert-butyl (2R)-2-[(1S)-2-[[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]-2-oxobutyl]amino]-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]morpholine-4-carboxylate
CID 171613400
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
tert-butyl 3-hydroxy-3-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
CID 126486014

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]methyl]pyrrolidine-1-carboxylate (CID 154980153) is tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Cc2cc(Br)cc3c2cnn3C2CCCCO2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is LOGYZKZIQJMBJW-IWPPFLRJSA-N. The full InChI is InChI=1S/C22H30BrN3O3/c1-22(2,3)29-21(27)25-8-7-15(14-25)10-16-11-17(23)12-19-18(16)13-24-26(19)20-6-4-5-9-28-20/h11-13,15,20H,4-10,14H2,1-3H3/t15-,20?/m1/s1.
What are the key properties of tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 464.40 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 154980153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).