tert-butyl (2R,3aR,4S,8aR)-4-hydroxy-2-[[[2-(2-methoxyphenyl)acetyl]amino]methyl]-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate

C25H38N2O5 — CID 110153431

IUPACtert-butyl (2R,3aR,4S,8aR)-4-hydroxy-2-[[[2-(2-methoxyphenyl)acetyl]amino]methyl]-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate
SMILESCOc1ccccc1CC(=O)NC[C@H]1C[C@@]2(C)[C@@H](O)CCCC[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H38N2O5/c1-24(2,3)32-23(30)27-18(15-25(4)20(27)12-8-9-13-21(25)28)16-26-22(29)14-17-10-6-7-11-19(17)31-5/h6-7,10-11,18,20-21,28H,8-9,12-16H2,1-5H3,(H,26,29)/t18-,20-,21+,25-/m1/s1
InChIKeyJEBPJTQDFRWDNH-MASGSYHESA-N
MW446.59 g/mol
LogP3.67
Rot. Bonds5

About tert-butyl (2R,3aR,4S,8aR)-4-hydroxy-2-[[[2-(2-methoxyphenyl)acetyl]amino]methyl]-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate

tert-butyl (2R,3aR,4S,8aR)-4-hydroxy-2-[[[2-(2-methoxyphenyl)acetyl]amino]methyl]-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate (PubChem CID 110153431) has the molecular formula C25H38N2O5 and a molecular weight of 446.59 g/mol. Its IUPAC name is tert-butyl (2R,3aR,4S,8aR)-4-hydroxy-2-[[[2-(2-methoxyphenyl)acetyl]amino]methyl]-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3aR,4S,8aR)-4-hydroxy-2-[[[2-(2-methoxyphenyl)acetyl]amino]methyl]-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate
PubChem CID110153431
Molecular FormulaC25H38N2O5
Molecular Weight446.59 g/mol
Exact Mass446.28
IUPAC Nametert-butyl (2R,3aR,4S,8aR)-4-hydroxy-2-[[[2-(2-methoxyphenyl)acetyl]amino]methyl]-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate
SMILESCOc1ccccc1CC(=O)NC[C@H]1C[C@@]2(C)[C@@H](O)CCCC[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H38N2O5/c1-24(2,3)32-23(30)27-18(15-25(4)20(27)12-8-9-13-21(25)28)16-26-22(29)14-17-10-6-7-11-19(17)31-5/h6-7,10-11,18,20-21,28H,8-9,12-16H2,1-5H3,(H,26,29)/t18-,20-,21+,25-/m1/s1
InChIKeyJEBPJTQDFRWDNH-MASGSYHESA-N
XLogP3.67
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R,3aR,4S,8aR)-4-hydroxy-2-[[[2-(2-methoxyphenyl)acetyl]amino]methyl]-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate with MolForge

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Related Compounds

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CID 110153576
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3aR,4S,8aR)-4-hydroxy-2-[[[2-(2-methoxyphenyl)acetyl]amino]methyl]-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2R,3aR,4S,8aR)-4-hydroxy-2-[[[2-(2-methoxyphenyl)acetyl]amino]methyl]-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate (CID 110153431) is tert-butyl (2R,3aR,4S,8aR)-4-hydroxy-2-[[[2-(2-methoxyphenyl)acetyl]amino]methyl]-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3aR,4S,8aR)-4-hydroxy-2-[[[2-(2-methoxyphenyl)acetyl]amino]methyl]-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3aR,4S,8aR)-4-hydroxy-2-[[[2-(2-methoxyphenyl)acetyl]amino]methyl]-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate is COc1ccccc1CC(=O)NC[C@H]1C[C@@]2(C)[C@@H](O)CCCC[C@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3aR,4S,8aR)-4-hydroxy-2-[[[2-(2-methoxyphenyl)acetyl]amino]methyl]-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate?
The InChIKey is JEBPJTQDFRWDNH-MASGSYHESA-N. The full InChI is InChI=1S/C25H38N2O5/c1-24(2,3)32-23(30)27-18(15-25(4)20(27)12-8-9-13-21(25)28)16-26-22(29)14-17-10-6-7-11-19(17)31-5/h6-7,10-11,18,20-21,28H,8-9,12-16H2,1-5H3,(H,26,29)/t18-,20-,21+,25-/m1/s1.
What are the key properties of tert-butyl (2R,3aR,4S,8aR)-4-hydroxy-2-[[[2-(2-methoxyphenyl)acetyl]amino]methyl]-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate?
tert-butyl (2R,3aR,4S,8aR)-4-hydroxy-2-[[[2-(2-methoxyphenyl)acetyl]amino]methyl]-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate has a molecular weight of 446.59 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3aR,4S,8aR)-4-hydroxy-2-[[[2-(2-methoxyphenyl)acetyl]amino]methyl]-3a-methyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-1-carboxylate is sourced from PubChem (CID 110153431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).