tert-butyl (3aS,4S,7aS)-4-fluoro-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindole-2-carboxylate

C32H36FNO3 — CID 57167112

IUPACtert-butyl (3aS,4S,7aS)-4-fluoro-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindole-2-carboxylate
SMILESCOc1ccccc1[C@]1(F)CCC(c2ccccc2)(c2ccccc2)[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]21
InChIInChI=1S/C32H36FNO3/c1-30(2,3)37-29(35)34-21-26-27(22-34)32(33,25-17-11-12-18-28(25)36-4)20-19-31(26,23-13-7-5-8-14-23)24-15-9-6-10-16-24/h5-18,26-27H,19-22H2,1-4H3/t26-,27+,32+/m0/s1
InChIKeyDJPHMDFRLSRANE-PYYUSEHKSA-N
MW501.64 g/mol
LogP7.12
Rot. Bonds4

About tert-butyl (3aS,4S,7aS)-4-fluoro-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindole-2-carboxylate

tert-butyl (3aS,4S,7aS)-4-fluoro-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindole-2-carboxylate (PubChem CID 57167112) has the molecular formula C32H36FNO3 and a molecular weight of 501.64 g/mol. Its IUPAC name is tert-butyl (3aS,4S,7aS)-4-fluoro-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,4S,7aS)-4-fluoro-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindole-2-carboxylate
PubChem CID57167112
Molecular FormulaC32H36FNO3
Molecular Weight501.64 g/mol
Exact Mass501.27
IUPAC Nametert-butyl (3aS,4S,7aS)-4-fluoro-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindole-2-carboxylate
SMILESCOc1ccccc1[C@]1(F)CCC(c2ccccc2)(c2ccccc2)[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]21
InChIInChI=1S/C32H36FNO3/c1-30(2,3)37-29(35)34-21-26-27(22-34)32(33,25-17-11-12-18-28(25)36-4)20-19-31(26,23-13-7-5-8-14-23)24-15-9-6-10-16-24/h5-18,26-27H,19-22H2,1-4H3/t26-,27+,32+/m0/s1
InChIKeyDJPHMDFRLSRANE-PYYUSEHKSA-N
XLogP7.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.64
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3aS,4S,7aS)-4-fluoro-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 3,4-dihydroxy-4-phenylpiperidine-1-carboxylate
CID 20870871
tert-butyl 3-hydroxy-3-(2-methoxyphenyl)piperidine-1-carboxylate
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(3R,4R)-4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441183
tert-butyl 3-(2-fluoro-3-methoxyphenyl)-3-hydroxyazetidine-1-carboxylate
CID 82791697
4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid
CID 22076886
tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746123
tert-butyl 6-fluoro-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 146464347
tert-butyl (1R,5S)-6-fluoro-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175936343
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
tert-butyl 7-(2-fluorophenyl)-7-isocyano-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 171410259
tert-butyl (3R,4S)-3-(difluoromethyl)-4-phenylpyrrolidine-1-carboxylate
CID 176768614
tert-butyl 3-fluoropiperidine-1-carboxylate;1-fluoro-2-methoxybenzene
CID 144885911

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,4S,7aS)-4-fluoro-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl (3aS,4S,7aS)-4-fluoro-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindole-2-carboxylate (CID 57167112) is tert-butyl (3aS,4S,7aS)-4-fluoro-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aS,4S,7aS)-4-fluoro-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl (3aS,4S,7aS)-4-fluoro-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindole-2-carboxylate is COc1ccccc1[C@]1(F)CCC(c2ccccc2)(c2ccccc2)[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]21.
What is the InChIKey of tert-butyl (3aS,4S,7aS)-4-fluoro-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindole-2-carboxylate?
The InChIKey is DJPHMDFRLSRANE-PYYUSEHKSA-N. The full InChI is InChI=1S/C32H36FNO3/c1-30(2,3)37-29(35)34-21-26-27(22-34)32(33,25-17-11-12-18-28(25)36-4)20-19-31(26,23-13-7-5-8-14-23)24-15-9-6-10-16-24/h5-18,26-27H,19-22H2,1-4H3/t26-,27+,32+/m0/s1.
What are the key properties of tert-butyl (3aS,4S,7aS)-4-fluoro-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindole-2-carboxylate?
tert-butyl (3aS,4S,7aS)-4-fluoro-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindole-2-carboxylate has a molecular weight of 501.64 g/mol, XLogP of 7.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,4S,7aS)-4-fluoro-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindole-2-carboxylate is sourced from PubChem (CID 57167112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).