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

C22H30BrN3O4 — CID 140959039

IUPACtert-butyl (3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate
SMILESCc1nn(C2CCCCO2)c2cc(Br)cc(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C22H30BrN3O4/c1-14-20-17(26(24-14)19-7-5-6-10-28-19)11-15(23)12-18(20)29-16-8-9-25(13-16)21(27)30-22(2,3)4/h11-12,16,19H,5-10,13H2,1-4H3/t16-,19?/m0/s1
InChIKeyYPFMDDYZGHBKIM-UCFFOFKASA-N
MW480.40 g/mol
LogP5.19
Rot. Bonds3

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

tert-butyl (3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate (PubChem CID 140959039) has the molecular formula C22H30BrN3O4 and a molecular weight of 480.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate
PubChem CID140959039
Molecular FormulaC22H30BrN3O4
Molecular Weight480.40 g/mol
Exact Mass479.14
IUPAC Nametert-butyl (3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate
SMILESCc1nn(C2CCCCO2)c2cc(Br)cc(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C22H30BrN3O4/c1-14-20-17(26(24-14)19-7-5-6-10-28-19)11-15(23)12-18(20)29-16-8-9-25(13-16)21(27)30-22(2,3)4/h11-12,16,19H,5-10,13H2,1-4H3/t16-,19?/m0/s1
InChIKeyYPFMDDYZGHBKIM-UCFFOFKASA-N
XLogP5.19
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.40
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]methyl]pyrrolidine-1-carboxylate
CID 154980153
CID 164953742
CID 164953742
tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 122634557
tert-butyl (3R)-3-[(2-methyl-2,3-dihydropyridin-4-yl)oxy]pyrrolidine-1-carboxylate
CID 129045927
tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate
CID 169498844
tert-butyl 3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 166611410
tert-butyl 3-[(3,5-dimethyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 134495004
tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 171624756
tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-5-yl]oxymethyl]azetidine-1-carboxylate
CID 162517315
tert-butyl (3R)-3-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-7-yl)oxy]piperidine-1-carboxylate
CID 118644943
tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
CID 159393378
tert-butyl 3-[[5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxy]pyrrolidine-1-carboxylate
CID 24764797

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate (CID 140959039) is tert-butyl (3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate is Cc1nn(C2CCCCO2)c2cc(Br)cc(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)c12.
What is the InChIKey of tert-butyl (3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is YPFMDDYZGHBKIM-UCFFOFKASA-N. The full InChI is InChI=1S/C22H30BrN3O4/c1-14-20-17(26(24-14)19-7-5-6-10-28-19)11-15(23)12-18(20)29-16-8-9-25(13-16)21(27)30-22(2,3)4/h11-12,16,19H,5-10,13H2,1-4H3/t16-,19?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 480.40 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 140959039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).