tert-butyl (3S)-3-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]oxypyrrolidine-1-carboxylate

C18H22BrN3O5 — CID 86953647

IUPACtert-butyl (3S)-3-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](OC(=O)c2ccc(Cn3cc(Br)cn3)o2)C1
InChIInChI=1S/C18H22BrN3O5/c1-18(2,3)27-17(24)21-7-6-14(10-21)26-16(23)15-5-4-13(25-15)11-22-9-12(19)8-20-22/h4-5,8-9,14H,6-7,10-11H2,1-3H3/t14-/m0/s1
InChIKeyGFOQKRZCACOAJC-AWEZNQCLSA-N
MW440.29 g/mol
LogP3.45
Rot. Bonds4

About tert-butyl (3S)-3-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]oxypyrrolidine-1-carboxylate

tert-butyl (3S)-3-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]oxypyrrolidine-1-carboxylate (PubChem CID 86953647) has the molecular formula C18H22BrN3O5 and a molecular weight of 440.29 g/mol. Its IUPAC name is tert-butyl (3S)-3-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]oxypyrrolidine-1-carboxylate
PubChem CID86953647
Molecular FormulaC18H22BrN3O5
Molecular Weight440.29 g/mol
Exact Mass439.07
IUPAC Nametert-butyl (3S)-3-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](OC(=O)c2ccc(Cn3cc(Br)cn3)o2)C1
InChIInChI=1S/C18H22BrN3O5/c1-18(2,3)27-17(24)21-7-6-14(10-21)26-16(23)15-5-4-13(25-15)11-22-9-12(19)8-20-22/h4-5,8-9,14H,6-7,10-11H2,1-3H3/t14-/m0/s1
InChIKeyGFOQKRZCACOAJC-AWEZNQCLSA-N
XLogP3.45
TPSA86.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.29
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S)-3-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]oxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

(4-methylphenyl) 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate
CID 86876046
[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]-(2-methylpiperidin-1-yl)methanone
CID 56725942
tert-butyl (3R,4R)-4-(4-bromopyrazol-1-yl)-3-hydroxypiperidine-1-carboxylate
CID 135344348
tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]piperidine-1-carboxylate
CID 121305369
5-[(4-bromopyrazol-1-yl)methyl]-N-[(2S)-3-methylbutan-2-yl]furan-2-carboxamide
CID 95280433
tert-butyl (3S)-3-[[2-(4-bromophenyl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 97057080
tert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate
CID 123728468
tert-butyl N-[(3S)-1-[2-(4-bromopyrazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate
CID 165429508
tert-butyl (3R)-3-acetyloxypyrrolidine-1-carboxylate
CID 13466617
tert-butyl 3-(ethylcarbamoyloxy)pyrrolidine-1-carboxylate
CID 77402680
tert-butyl 4-[(5-ethyl-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 134497281
5-[(4-bromopyrazol-1-yl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)furan-2-carboxamide
CID 35334176

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]oxypyrrolidine-1-carboxylate (CID 86953647) is tert-butyl (3S)-3-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](OC(=O)c2ccc(Cn3cc(Br)cn3)o2)C1.
What is the InChIKey of tert-butyl (3S)-3-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]oxypyrrolidine-1-carboxylate?
The InChIKey is GFOQKRZCACOAJC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22BrN3O5/c1-18(2,3)27-17(24)21-7-6-14(10-21)26-16(23)15-5-4-13(25-15)11-22-9-12(19)8-20-22/h4-5,8-9,14H,6-7,10-11H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]oxypyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]oxypyrrolidine-1-carboxylate has a molecular weight of 440.29 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 86953647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).