tert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-6-phenylspiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-1'-carboxylate

C20H23N5O4 — CID 171733539

IUPACtert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-6-phenylspiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1cc(-c3ccccc3)nn12
InChIInChI=1S/C20H23N5O4/c1-19(2,3)29-18(28)24-11-20(10-14(24)16(21)26)17(27)22-15-9-13(23-25(15)20)12-7-5-4-6-8-12/h4-9,14H,10-11H2,1-3H3,(H2,21,26)(H,22,27)/t14-,20+/m0/s1
InChIKeyITEGWSWOQZTJHH-VBKZILBWSA-N
MW397.44 g/mol
LogP1.69
Rot. Bonds2

About tert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-6-phenylspiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-1'-carboxylate

tert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-6-phenylspiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-1'-carboxylate (PubChem CID 171733539) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is tert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-6-phenylspiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-6-phenylspiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-1'-carboxylate
PubChem CID171733539
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Nametert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-6-phenylspiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1cc(-c3ccccc3)nn12
InChIInChI=1S/C20H23N5O4/c1-19(2,3)29-18(28)24-11-20(10-14(24)16(21)26)17(27)22-15-9-13(23-25(15)20)12-7-5-4-6-8-12/h4-9,14H,10-11H2,1-3H3,(H2,21,26)(H,22,27)/t14-,20+/m0/s1
InChIKeyITEGWSWOQZTJHH-VBKZILBWSA-N
XLogP1.69
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2'S,3R)-2'-carbamoyl-2-oxospiro[1H-imidazo[1,2-b]indazole-3,4'-pyrrolidine]-1'-carboxylate
CID 171733314
(2'S,3R)-4-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-quinoxaline-3,4'-pyrrolidine]-2'-carboxylic acid
CID 171733457
tert-butyl (6S,8S)-8-carbamoyl-11-oxo-9,12-diazadispiro[2.2.46.23]dodecane-9-carboxylate
CID 175903341
tert-butyl (5S,8S)-8-carbamoyl-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylate
CID 168792888
tert-butyl (2'S,3S)-2'-carbamoylspiro[1,2-dihydroindole-3,4'-pyrrolidine]-1'-carboxylate
CID 167078747
tert-butyl (2'S)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate
CID 164777025
tert-butyl (2R,2'S)-2'-carbamoyl-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate
CID 171550103
8-O-benzyl 7-O-tert-butyl (5R,8S)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7,8-dicarboxylate
CID 101015518
tert-butyl 2-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 67357840
tert-butyl 2-(6-phenylpyrimidin-4-yl)pyrrolidine-1-carboxylate
CID 118426415
tert-butyl 4-phenylimidazole-1-carboxylate
CID 141103955
tert-butyl (2R,2'S)-2'-carbamoyl-7-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate
CID 171550047

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-6-phenylspiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-1'-carboxylate?
The IUPAC name of tert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-6-phenylspiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-1'-carboxylate (CID 171733539) is tert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-6-phenylspiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-6-phenylspiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-6-phenylspiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-1'-carboxylate is CC(C)(C)OC(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1cc(-c3ccccc3)nn12.
What is the InChIKey of tert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-6-phenylspiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-1'-carboxylate?
The InChIKey is ITEGWSWOQZTJHH-VBKZILBWSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-19(2,3)29-18(28)24-11-20(10-14(24)16(21)26)17(27)22-15-9-13(23-25(15)20)12-7-5-4-6-8-12/h4-9,14H,10-11H2,1-3H3,(H2,21,26)(H,22,27)/t14-,20+/m0/s1.
What are the key properties of tert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-6-phenylspiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-1'-carboxylate?
tert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-6-phenylspiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-1'-carboxylate has a molecular weight of 397.44 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2'S,3R)-2'-carbamoyl-2-oxo-6-phenylspiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 171733539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).