tert-butyl (2S,2'S,3'S,5'S)-7-methyl-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate

C30H31NO3 — CID 164679359

IUPACtert-butyl (2S,2'S,3'S,5'S)-7-methyl-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate
SMILESCc1cccc2c1C[C@]1(C2=O)[C@H](c2ccccc2)[C@@H](C(=O)OC(C)(C)C)N[C@H]1c1ccccc1
InChIInChI=1S/C30H31NO3/c1-19-12-11-17-22-23(19)18-30(27(22)32)24(20-13-7-5-8-14-20)25(28(33)34-29(2,3)4)31-26(30)21-15-9-6-10-16-21/h5-17,24-26,31H,18H2,1-4H3/t24-,25+,26+,30+/m1/s1
InChIKeyNJNWWKJMTIJMKQ-MGLAESSXSA-N
MW453.58 g/mol
LogP5.56
Rot. Bonds3

About tert-butyl (2S,2'S,3'S,5'S)-7-methyl-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate

tert-butyl (2S,2'S,3'S,5'S)-7-methyl-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate (PubChem CID 164679359) has the molecular formula C30H31NO3 and a molecular weight of 453.58 g/mol. Its IUPAC name is tert-butyl (2S,2'S,3'S,5'S)-7-methyl-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,2'S,3'S,5'S)-7-methyl-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate
PubChem CID164679359
Molecular FormulaC30H31NO3
Molecular Weight453.58 g/mol
Exact Mass453.23
IUPAC Nametert-butyl (2S,2'S,3'S,5'S)-7-methyl-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate
SMILESCc1cccc2c1C[C@]1(C2=O)[C@H](c2ccccc2)[C@@H](C(=O)OC(C)(C)C)N[C@H]1c1ccccc1
InChIInChI=1S/C30H31NO3/c1-19-12-11-17-22-23(19)18-30(27(22)32)24(20-13-7-5-8-14-20)25(28(33)34-29(2,3)4)31-26(30)21-15-9-6-10-16-21/h5-17,24-26,31H,18H2,1-4H3/t24-,25+,26+,30+/m1/s1
InChIKeyNJNWWKJMTIJMKQ-MGLAESSXSA-N
XLogP5.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2'R,3'S,5'R)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenyl-2'-(trifluoromethyl)spiro[indene-2,4'-pyrrolidine]-2'-carboxylate
CID 139194167
Tert-butyl 4-benzoyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 140385888
tert-butyl (2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hexanoate
CID 10720691
methyl 3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate
CID 134849481
methyl (2S,3R,4R,5R)-4-benzoyl-5-phenyl-3-[(E)-2-phenylethenyl]pyrrolidine-2-carboxylate
CID 134942041
Methyl (2r,4r,5s)-2-methyl-4-(4-methylbenzoyl)-5-phenylpyrrolidine-2-carboxylate
CID 137333582
Ethyl 4-benzoyl-3,5-diphenylpyrrolidine-2-carboxylate
CID 139071105
methyl (2R,3R,4S,5S)-4-benzoyl-3,5-diphenylpyrrolidine-2-carboxylate
CID 139148174
5-O'-ethyl 2-O'-methyl (2'S,4'S,5'S)-2'-(2-methoxy-2-oxoethyl)-1,3-dioxo-4'-phenylspiro[indene-2,3'-pyrrolidine]-2',5'-dicarboxylate
CID 139204865
methyl (2'R,3R,3'R,5'R)-4-oxo-3',5'-diphenylspiro[1,2-dihydronaphthalene-3,4'-pyrrolidine]-2'-carboxylate
CID 162401682
tert-butyl (2S,2'S,3'S,5'S)-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate
CID 164678118
tert-butyl (2S,2'S,3'S,5'S)-7-chloro-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate
CID 164678119

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,2'S,3'S,5'S)-7-methyl-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate?
The IUPAC name of tert-butyl (2S,2'S,3'S,5'S)-7-methyl-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate (CID 164679359) is tert-butyl (2S,2'S,3'S,5'S)-7-methyl-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate.
What is the SMILES notation for tert-butyl (2S,2'S,3'S,5'S)-7-methyl-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate?
The canonical SMILES for tert-butyl (2S,2'S,3'S,5'S)-7-methyl-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate is Cc1cccc2c1C[C@]1(C2=O)[C@H](c2ccccc2)[C@@H](C(=O)OC(C)(C)C)N[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2S,2'S,3'S,5'S)-7-methyl-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate?
The InChIKey is NJNWWKJMTIJMKQ-MGLAESSXSA-N. The full InChI is InChI=1S/C30H31NO3/c1-19-12-11-17-22-23(19)18-30(27(22)32)24(20-13-7-5-8-14-20)25(28(33)34-29(2,3)4)31-26(30)21-15-9-6-10-16-21/h5-17,24-26,31H,18H2,1-4H3/t24-,25+,26+,30+/m1/s1.
What are the key properties of tert-butyl (2S,2'S,3'S,5'S)-7-methyl-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate?
tert-butyl (2S,2'S,3'S,5'S)-7-methyl-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate has a molecular weight of 453.58 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,2'S,3'S,5'S)-7-methyl-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate is sourced from PubChem (CID 164679359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).