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

C30H39N3O6 — CID 126677350

IUPACtert-butyl 5-[[(3S,4R)-4-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccc(N)cc2)[C@H](COc2ccc3c(c2)C(=O)N(C(=O)OC(C)(C)C)C3)C1
InChIInChI=1S/C30H39N3O6/c1-29(2,3)38-27(35)32-14-13-24(19-7-10-22(31)11-8-19)21(16-32)18-37-23-12-9-20-17-33(26(34)25(20)15-23)28(36)39-30(4,5)6/h7-12,15,21,24H,13-14,16-18,31H2,1-6H3/t21-,24-/m0/s1
InChIKeySFBDOACGNIUAHI-URXFXBBRSA-N
MW537.66 g/mol
LogP5.58
Rot. Bonds4

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

tert-butyl 5-[[(3S,4R)-4-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate (PubChem CID 126677350) has the molecular formula C30H39N3O6 and a molecular weight of 537.66 g/mol. Its IUPAC name is tert-butyl 5-[[(3S,4R)-4-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(3S,4R)-4-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate
PubChem CID126677350
Molecular FormulaC30H39N3O6
Molecular Weight537.66 g/mol
Exact Mass537.28
IUPAC Nametert-butyl 5-[[(3S,4R)-4-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccc(N)cc2)[C@H](COc2ccc3c(c2)C(=O)N(C(=O)OC(C)(C)C)C3)C1
InChIInChI=1S/C30H39N3O6/c1-29(2,3)38-27(35)32-14-13-24(19-7-10-22(31)11-8-19)21(16-32)18-37-23-12-9-20-17-33(26(34)25(20)15-23)28(36)39-30(4,5)6/h7-12,15,21,24H,13-14,16-18,31H2,1-6H3/t21-,24-/m0/s1
InChIKeySFBDOACGNIUAHI-URXFXBBRSA-N
XLogP5.58
TPSA111.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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

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Related Compounds

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
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 (4R)-3-(methoxymethyl)-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 145270473
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-ethoxyphenyl)piperidine-1-carboxylate
CID 175678871
tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 39872159
tert-butyl (3S,4S)-3-(4-methoxyphenyl)-4-[(3-oxoisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 153407395
tert-butyl (3R,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate
CID 95566717
tert-butyl (3S,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate
CID 95566719
tert-butyl 3-hydroxy-4-[4-(oxiran-2-ylmethoxy)phenyl]piperidine-1-carboxylate
CID 139787582
tert-butyl (3S,4S)-4-(4-ethoxyphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566636
tert-butyl (3S,4R)-4-(4-bromophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 126678374
tert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate
CID 163719423

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(3S,4R)-4-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate?
The IUPAC name of 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) is tert-butyl 5-[[(3S,4R)-4-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(3S,4R)-4-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[[(3S,4R)-4-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(N)cc2)[C@H](COc2ccc3c(c2)C(=O)N(C(=O)OC(C)(C)C)C3)C1.
What is the InChIKey of tert-butyl 5-[[(3S,4R)-4-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate?
The InChIKey is SFBDOACGNIUAHI-URXFXBBRSA-N. The full InChI is InChI=1S/C30H39N3O6/c1-29(2,3)38-27(35)32-14-13-24(19-7-10-22(31)11-8-19)21(16-32)18-37-23-12-9-20-17-33(26(34)25(20)15-23)28(36)39-30(4,5)6/h7-12,15,21,24H,13-14,16-18,31H2,1-6H3/t21-,24-/m0/s1.
What are the key properties of tert-butyl 5-[[(3S,4R)-4-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate?
tert-butyl 5-[[(3S,4R)-4-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate has a molecular weight of 537.66 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(3S,4R)-4-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate is sourced from PubChem (CID 126677350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).