tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate

C31H40ClNO5 — CID 58952577

IUPACtert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate
SMILESCCOc1ccc([C@@H]2[C@@H]3[C@@H](C)N(C(=O)OC(C)(C)C)C(=O)[C@]3(CC)CC[C@H]2c2ccc(OC)cc2Cl)cc1
InChIInChI=1S/C31H40ClNO5/c1-8-31-17-16-24(23-15-14-22(36-7)18-25(23)32)26(20-10-12-21(13-11-20)37-9-2)27(31)19(3)33(28(31)34)29(35)38-30(4,5)6/h10-15,18-19,24,26-27H,8-9,16-17H2,1-7H3/t19-,24+,26+,27+,31-/m1/s1
InChIKeyZTFCTZOKJWJXFM-CSGNAJLFSA-N
MW542.12 g/mol
LogP7.59
Rot. Bonds6

About tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate

tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate (PubChem CID 58952577) has the molecular formula C31H40ClNO5 and a molecular weight of 542.12 g/mol. Its IUPAC name is tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate
PubChem CID58952577
Molecular FormulaC31H40ClNO5
Molecular Weight542.12 g/mol
Exact Mass541.26
IUPAC Nametert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate
SMILESCCOc1ccc([C@@H]2[C@@H]3[C@@H](C)N(C(=O)OC(C)(C)C)C(=O)[C@]3(CC)CC[C@H]2c2ccc(OC)cc2Cl)cc1
InChIInChI=1S/C31H40ClNO5/c1-8-31-17-16-24(23-15-14-22(36-7)18-25(23)32)26(20-10-12-21(13-11-20)37-9-2)27(31)19(3)33(28(31)34)29(35)38-30(4,5)6/h10-15,18-19,24,26-27H,8-9,16-17H2,1-7H3/t19-,24+,26+,27+,31-/m1/s1
InChIKeyZTFCTZOKJWJXFM-CSGNAJLFSA-N
XLogP7.59
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.12
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate (CID 58952577) is tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate is CCOc1ccc([C@@H]2[C@@H]3[C@@H](C)N(C(=O)OC(C)(C)C)C(=O)[C@]3(CC)CC[C@H]2c2ccc(OC)cc2Cl)cc1.
What is the InChIKey of tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate?
The InChIKey is ZTFCTZOKJWJXFM-CSGNAJLFSA-N. The full InChI is InChI=1S/C31H40ClNO5/c1-8-31-17-16-24(23-15-14-22(36-7)18-25(23)32)26(20-10-12-21(13-11-20)37-9-2)27(31)19(3)33(28(31)34)29(35)38-30(4,5)6/h10-15,18-19,24,26-27H,8-9,16-17H2,1-7H3/t19-,24+,26+,27+,31-/m1/s1.
What are the key properties of tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate?
tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate has a molecular weight of 542.12 g/mol, XLogP of 7.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate is sourced from PubChem (CID 58952577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).