benzhydryl (2R,5R)-4-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2-carboxylate

C34H39NO5 — CID 10602572

IUPACbenzhydryl (2R,5R)-4-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2-carboxylate
SMILESCC(C)[C@@H]1C(=C2OCC(C)(C)CO2)C[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N1OCc1ccccc1
InChIInChI=1S/C34H39NO5/c1-24(2)30-28(33-37-22-34(3,4)23-38-33)20-29(35(30)39-21-25-14-8-5-9-15-25)32(36)40-31(26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,24,29-31H,20-23H2,1-4H3/t29-,30-/m1/s1
InChIKeyBCFHWRANGFTXIM-LOYHVIPDSA-N
MW541.69 g/mol
LogP6.83
Rot. Bonds8

About benzhydryl (2R,5R)-4-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2-carboxylate

benzhydryl (2R,5R)-4-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2-carboxylate (PubChem CID 10602572) has the molecular formula C34H39NO5 and a molecular weight of 541.69 g/mol. Its IUPAC name is benzhydryl (2R,5R)-4-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2R,5R)-4-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2-carboxylate
PubChem CID10602572
Molecular FormulaC34H39NO5
Molecular Weight541.69 g/mol
Exact Mass541.28
IUPAC Namebenzhydryl (2R,5R)-4-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2-carboxylate
SMILESCC(C)[C@@H]1C(=C2OCC(C)(C)CO2)C[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N1OCc1ccccc1
InChIInChI=1S/C34H39NO5/c1-24(2)30-28(33-37-22-34(3,4)23-38-33)20-29(35(30)39-21-25-14-8-5-9-15-25)32(36)40-31(26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,24,29-31H,20-23H2,1-4H3/t29-,30-/m1/s1
InChIKeyBCFHWRANGFTXIM-LOYHVIPDSA-N
XLogP6.83
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 10792958
propan-2-yl (2S)-4-oxo-1-phenylmethoxyazetidine-2-carboxylate
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benzhydryl 3,3-dimethylaziridine-2-carboxylate
CID 162933415
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CID 10626126
5,5-dimethyl-2-(1-phenylmethoxyethyl)-1,3-dioxane
CID 67722972
benzyl (3aS,6aR)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate
CID 54298428
propan-2-yl (2R,3R)-3-[(E)-2-[(3aR,7aR)-1,3-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethenyl]-1-phenylmethoxyaziridine-2-carboxylate
CID 15506074
benzyl (4S)-4-(2-benzhydryloxy-2-oxoethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 101038526
tert-butyl (2R)-4,4-dimethyl-2-[(R)-phenyl(phenylmethoxy)methyl]-1,3-oxazolidine-3-carboxylate
CID 100920373
benzhydryl (2S,3S,5R)-3-(bromomethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70530749
benzhydryl (2R,3R,6R,7R)-7-benzamido-3-hydroxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R,5R)-4-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2-carboxylate?
The IUPAC name of benzhydryl (2R,5R)-4-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2-carboxylate (CID 10602572) is benzhydryl (2R,5R)-4-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for benzhydryl (2R,5R)-4-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2-carboxylate?
The canonical SMILES for benzhydryl (2R,5R)-4-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2-carboxylate is CC(C)[C@@H]1C(=C2OCC(C)(C)CO2)C[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N1OCc1ccccc1.
What is the InChIKey of benzhydryl (2R,5R)-4-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2-carboxylate?
The InChIKey is BCFHWRANGFTXIM-LOYHVIPDSA-N. The full InChI is InChI=1S/C34H39NO5/c1-24(2)30-28(33-37-22-34(3,4)23-38-33)20-29(35(30)39-21-25-14-8-5-9-15-25)32(36)40-31(26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,24,29-31H,20-23H2,1-4H3/t29-,30-/m1/s1.
What are the key properties of benzhydryl (2R,5R)-4-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2-carboxylate?
benzhydryl (2R,5R)-4-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2-carboxylate has a molecular weight of 541.69 g/mol, XLogP of 6.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R,5R)-4-(5,5-dimethyl-1,3-dioxan-2-ylidene)-1-phenylmethoxy-5-propan-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 10602572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).