tert-butyl (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1'-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

C28H33Cl2FN2O3 — CID 56966570

IUPACtert-butyl (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1'-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
SMILESCN1[C@@H](C(=O)OC(C)(C)C)[C@H](c2cccc(Cl)c2F)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1CC(C)(C)C
InChIInChI=1S/C28H33Cl2FN2O3/c1-26(2,3)14-20-28(17-12-11-15(29)13-19(17)32-25(28)35)21(16-9-8-10-18(30)22(16)31)23(33(20)7)24(34)36-27(4,5)6/h8-13,20-21,23H,14H2,1-7H3,(H,32,35)/t20-,21+,23-,28+/m1/s1
InChIKeyOYVVOZUBEAZAJX-YVFCYKQZSA-N
MW535.49 g/mol
LogP6.57
Rot. Bonds3

About tert-butyl (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1'-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

tert-butyl (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1'-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate (PubChem CID 56966570) has the molecular formula C28H33Cl2FN2O3 and a molecular weight of 535.49 g/mol. Its IUPAC name is tert-butyl (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1'-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate.

Molecular Properties

Compound Nametert-butyl (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1'-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
PubChem CID56966570
Molecular FormulaC28H33Cl2FN2O3
Molecular Weight535.49 g/mol
Exact Mass534.19
IUPAC Nametert-butyl (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1'-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
SMILESCN1[C@@H](C(=O)OC(C)(C)C)[C@H](c2cccc(Cl)c2F)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1CC(C)(C)C
InChIInChI=1S/C28H33Cl2FN2O3/c1-26(2,3)14-20-28(17-12-11-15(29)13-19(17)32-25(28)35)21(16-9-8-10-18(30)22(16)31)23(33(20)7)24(34)36-27(4,5)6/h8-13,20-21,23H,14H2,1-7H3,(H,32,35)/t20-,21+,23-,28+/m1/s1
InChIKeyOYVVOZUBEAZAJX-YVFCYKQZSA-N
XLogP6.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.49
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
CID 123776327
6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-1'-methyl-5'-(2-morpholin-4-ylethoxymethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 66632926
ethyl (1'S,2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-cyclopentane]-1'-carboxylate
CID 71567994
methyl (2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(2-methoxyethoxy)ethylcarbamoyl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 58710848
methyl 4-[(3'S,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-3'-methyl-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]-3-methoxybenzoate
CID 66799355
tert-butyl (3'R,5'S)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
CID 67227725
CID 155469360
CID 155469360
(3R,3'S,4'R,6'R,8'R,8'aS)-6-chloro-8'-(3-chloro-2-fluorophenyl)-6'-(2,2-dimethylpropyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
CID 129392622
(3S,4'R,6'R,8'S,8'aR)-6-chloro-8'-(3-chloro-2-fluorophenyl)-6'-(2,2-dimethylpropyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
CID 118227571
4-[(3R,5'R,7'R,7'aS)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]-2-methoxybenzoic acid
CID 56948318
(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-5'-[2-[(3S,4R)-3,4-dihydroxycyclopentyl]acetyl]-2'-(2,2-dimethylpropyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 58254101
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxo-N-(3-oxocyclobutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 52937953

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1'-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
The IUPAC name of tert-butyl (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1'-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate (CID 56966570) is tert-butyl (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1'-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate.
What is the SMILES notation for tert-butyl (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1'-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
The canonical SMILES for tert-butyl (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1'-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate is CN1[C@@H](C(=O)OC(C)(C)C)[C@H](c2cccc(Cl)c2F)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1CC(C)(C)C.
What is the InChIKey of tert-butyl (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1'-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
The InChIKey is OYVVOZUBEAZAJX-YVFCYKQZSA-N. The full InChI is InChI=1S/C28H33Cl2FN2O3/c1-26(2,3)14-20-28(17-12-11-15(29)13-19(17)32-25(28)35)21(16-9-8-10-18(30)22(16)31)23(33(20)7)24(34)36-27(4,5)6/h8-13,20-21,23H,14H2,1-7H3,(H,32,35)/t20-,21+,23-,28+/m1/s1.
What are the key properties of tert-butyl (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1'-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
tert-butyl (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1'-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate has a molecular weight of 535.49 g/mol, XLogP of 6.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1'-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate is sourced from PubChem (CID 56966570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).