[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C30H35NO4 — CID 10528481

IUPAC[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)[C@@]2(C(=O)O[C@@H]3C4CCN(CC4)[C@H]3C(c3ccccc3)c3ccccc3)CC[C@]1(C)C(=O)O2
InChIInChI=1S/C30H35NO4/c1-28(2)29(3)16-17-30(28,35-26(29)32)27(33)34-25-22-14-18-31(19-15-22)24(25)23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,22-25H,14-19H2,1-3H3/t24-,25+,29+,30-/m0/s1
InChIKeyHPNGCBWYSCXEAP-CYZBZIJESA-N
MW473.61 g/mol
LogP4.95
Rot. Bonds5

About [(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 10528481) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is [(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID10528481
Molecular FormulaC30H35NO4
Molecular Weight473.61 g/mol
Exact Mass473.26
IUPAC Name[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)[C@@]2(C(=O)O[C@@H]3C4CCN(CC4)[C@H]3C(c3ccccc3)c3ccccc3)CC[C@]1(C)C(=O)O2
InChIInChI=1S/C30H35NO4/c1-28(2)29(3)16-17-30(28,35-26(29)32)27(33)34-25-22-14-18-31(19-15-22)24(25)23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,22-25H,14-19H2,1-3H3/t24-,25+,29+,30-/m0/s1
InChIKeyHPNGCBWYSCXEAP-CYZBZIJESA-N
XLogP4.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 10528481) is [(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC1(C)[C@@]2(C(=O)O[C@@H]3C4CCN(CC4)[C@H]3C(c3ccccc3)c3ccccc3)CC[C@]1(C)C(=O)O2.
What is the InChIKey of [(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is HPNGCBWYSCXEAP-CYZBZIJESA-N. The full InChI is InChI=1S/C30H35NO4/c1-28(2)29(3)16-17-30(28,35-26(29)32)27(33)34-25-22-14-18-31(19-15-22)24(25)23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,22-25H,14-19H2,1-3H3/t24-,25+,29+,30-/m0/s1.
What are the key properties of [(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 473.61 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 10528481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).