tert-butyl 5-[[(3S,4R)-4-[4-(methanesulfonamido)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate

C30H39N3O8S — CID 152930293

IUPACtert-butyl 5-[[(3S,4R)-4-[4-(methanesulfonamido)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](COc2ccc3c(c2)C(=O)N(C(=O)OC(C)(C)C)C3)[C@H](c2ccc(NS(C)(=O)=O)cc2)C1
InChIInChI=1S/C30H39N3O8S/c1-29(2,3)40-27(35)32-15-21(25(17-32)19-8-11-22(12-9-19)31-42(7,37)38)18-39-23-13-10-20-16-33(26(34)24(20)14-23)28(36)41-30(4,5)6/h8-14,21,25,31H,15-18H2,1-7H3/t21-,25-/m0/s1
InChIKeyUKVHHYLYRWSHRB-OFVILXPXSA-N
MW601.72 g/mol
LogP4.98
Rot. Bonds6

About tert-butyl 5-[[(3S,4R)-4-[4-(methanesulfonamido)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate

tert-butyl 5-[[(3S,4R)-4-[4-(methanesulfonamido)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate (PubChem CID 152930293) has the molecular formula C30H39N3O8S and a molecular weight of 601.72 g/mol. Its IUPAC name is tert-butyl 5-[[(3S,4R)-4-[4-(methanesulfonamido)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(3S,4R)-4-[4-(methanesulfonamido)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate
PubChem CID152930293
Molecular FormulaC30H39N3O8S
Molecular Weight601.72 g/mol
Exact Mass601.25
IUPAC Nametert-butyl 5-[[(3S,4R)-4-[4-(methanesulfonamido)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](COc2ccc3c(c2)C(=O)N(C(=O)OC(C)(C)C)C3)[C@H](c2ccc(NS(C)(=O)=O)cc2)C1
InChIInChI=1S/C30H39N3O8S/c1-29(2,3)40-27(35)32-15-21(25(17-32)19-8-11-22(12-9-19)31-42(7,37)38)18-39-23-13-10-20-16-33(26(34)24(20)14-23)28(36)41-30(4,5)6/h8-14,21,25,31H,15-18H2,1-7H3/t21-,25-/m0/s1
InChIKeyUKVHHYLYRWSHRB-OFVILXPXSA-N
XLogP4.98
TPSA131.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.72
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-[[(3S,4R)-4-[4-(methanesulfonamido)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 5-[[(3S,4R)-4-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate
CID 126677350
tert-butyl (3S,4S)-3-(4-methoxyphenyl)-4-[(3-oxoisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 153407395
tert-butyl 5-[[(2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate
CID 126677407
tert-butyl (3S,4R)-3-(4-methoxyphenyl)-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 153407398
tert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate
CID 163719423
tert-butyl (4S)-4-[[4-(methanesulfonamido)phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 74223463
tert-butyl 3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)azetidine-1-carboxylate
CID 134226495
tert-butyl 3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 76520753
tert-butyl (3R,4R)-3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 57364946
tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 98008226
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-ethoxyphenyl)piperidine-1-carboxylate
CID 175678871
tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271449

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(3S,4R)-4-[4-(methanesulfonamido)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-[[(3S,4R)-4-[4-(methanesulfonamido)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate (CID 152930293) is tert-butyl 5-[[(3S,4R)-4-[4-(methanesulfonamido)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(3S,4R)-4-[4-(methanesulfonamido)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[[(3S,4R)-4-[4-(methanesulfonamido)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](COc2ccc3c(c2)C(=O)N(C(=O)OC(C)(C)C)C3)[C@H](c2ccc(NS(C)(=O)=O)cc2)C1.
What is the InChIKey of tert-butyl 5-[[(3S,4R)-4-[4-(methanesulfonamido)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate?
The InChIKey is UKVHHYLYRWSHRB-OFVILXPXSA-N. The full InChI is InChI=1S/C30H39N3O8S/c1-29(2,3)40-27(35)32-15-21(25(17-32)19-8-11-22(12-9-19)31-42(7,37)38)18-39-23-13-10-20-16-33(26(34)24(20)14-23)28(36)41-30(4,5)6/h8-14,21,25,31H,15-18H2,1-7H3/t21-,25-/m0/s1.
What are the key properties of tert-butyl 5-[[(3S,4R)-4-[4-(methanesulfonamido)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate?
tert-butyl 5-[[(3S,4R)-4-[4-(methanesulfonamido)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate has a molecular weight of 601.72 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(3S,4R)-4-[4-(methanesulfonamido)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate is sourced from PubChem (CID 152930293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).