methyl (2R,5R)-1-(3-methyl-3-phenylbutanoyl)-5-phenylpyrrolidine-2-carboxylate

C23H27NO3 — CID 99795624

IUPACmethyl (2R,5R)-1-(3-methyl-3-phenylbutanoyl)-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H](c2ccccc2)N1C(=O)CC(C)(C)c1ccccc1
InChIInChI=1S/C23H27NO3/c1-23(2,18-12-8-5-9-13-18)16-21(25)24-19(17-10-6-4-7-11-17)14-15-20(24)22(26)27-3/h4-13,19-20H,14-16H2,1-3H3/t19-,20-/m1/s1
InChIKeyFLUKUCQEKMVQAO-WOJBJXKFSA-N
MW365.47 g/mol
LogP4.26
Rot. Bonds5

About methyl (2R,5R)-1-(3-methyl-3-phenylbutanoyl)-5-phenylpyrrolidine-2-carboxylate

methyl (2R,5R)-1-(3-methyl-3-phenylbutanoyl)-5-phenylpyrrolidine-2-carboxylate (PubChem CID 99795624) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is methyl (2R,5R)-1-(3-methyl-3-phenylbutanoyl)-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5R)-1-(3-methyl-3-phenylbutanoyl)-5-phenylpyrrolidine-2-carboxylate
PubChem CID99795624
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Namemethyl (2R,5R)-1-(3-methyl-3-phenylbutanoyl)-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H](c2ccccc2)N1C(=O)CC(C)(C)c1ccccc1
InChIInChI=1S/C23H27NO3/c1-23(2,18-12-8-5-9-13-18)16-21(25)24-19(17-10-6-4-7-11-17)14-15-20(24)22(26)27-3/h4-13,19-20H,14-16H2,1-3H3/t19-,20-/m1/s1
InChIKeyFLUKUCQEKMVQAO-WOJBJXKFSA-N
XLogP4.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,5R)-1-(3-methyl-3-phenylbutanoyl)-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,5R)-1-(3-methyl-3-phenylbutanoyl)-5-phenylpyrrolidine-2-carboxylate (CID 99795624) is methyl (2R,5R)-1-(3-methyl-3-phenylbutanoyl)-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,5R)-1-(3-methyl-3-phenylbutanoyl)-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,5R)-1-(3-methyl-3-phenylbutanoyl)-5-phenylpyrrolidine-2-carboxylate is COC(=O)[C@H]1CC[C@H](c2ccccc2)N1C(=O)CC(C)(C)c1ccccc1.
What is the InChIKey of methyl (2R,5R)-1-(3-methyl-3-phenylbutanoyl)-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is FLUKUCQEKMVQAO-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H27NO3/c1-23(2,18-12-8-5-9-13-18)16-21(25)24-19(17-10-6-4-7-11-17)14-15-20(24)22(26)27-3/h4-13,19-20H,14-16H2,1-3H3/t19-,20-/m1/s1.
What are the key properties of methyl (2R,5R)-1-(3-methyl-3-phenylbutanoyl)-5-phenylpyrrolidine-2-carboxylate?
methyl (2R,5R)-1-(3-methyl-3-phenylbutanoyl)-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 365.47 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5R)-1-(3-methyl-3-phenylbutanoyl)-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 99795624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).