benzhydryl (2R)-1-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-2-carboxylate

C30H27N3O5 — CID 67588244

IUPACbenzhydryl (2R)-1-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-2-carboxylate
SMILESCc1cn(N2CCC[C@@H]2C(=O)OC(c2ccccc2)c2ccccc2)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C30H27N3O5/c1-21-20-32(30(37)33(27(21)34)28(35)24-16-9-4-10-17-24)31-19-11-18-25(31)29(36)38-26(22-12-5-2-6-13-22)23-14-7-3-8-15-23/h2-10,12-17,20,25-26H,11,18-19H2,1H3/t25-/m1/s1
InChIKeyOQWGOBKVKXMUCU-RUZDIDTESA-N
MW509.56 g/mol
LogP3.44
Rot. Bonds6

About benzhydryl (2R)-1-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-2-carboxylate

benzhydryl (2R)-1-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-2-carboxylate (PubChem CID 67588244) has the molecular formula C30H27N3O5 and a molecular weight of 509.56 g/mol. Its IUPAC name is benzhydryl (2R)-1-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2R)-1-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-2-carboxylate
PubChem CID67588244
Molecular FormulaC30H27N3O5
Molecular Weight509.56 g/mol
Exact Mass509.20
IUPAC Namebenzhydryl (2R)-1-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-2-carboxylate
SMILESCc1cn(N2CCC[C@@H]2C(=O)OC(c2ccccc2)c2ccccc2)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C30H27N3O5/c1-21-20-32(30(37)33(27(21)34)28(35)24-16-9-4-10-17-24)31-19-11-18-25(31)29(36)38-26(22-12-5-2-6-13-22)23-14-7-3-8-15-23/h2-10,12-17,20,25-26H,11,18-19H2,1H3/t25-/m1/s1
InChIKeyOQWGOBKVKXMUCU-RUZDIDTESA-N
XLogP3.44
TPSA90.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R)-1-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-2-carboxylate?
The IUPAC name of benzhydryl (2R)-1-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-2-carboxylate (CID 67588244) is benzhydryl (2R)-1-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for benzhydryl (2R)-1-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for benzhydryl (2R)-1-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-2-carboxylate is Cc1cn(N2CCC[C@@H]2C(=O)OC(c2ccccc2)c2ccccc2)c(=O)n(C(=O)c2ccccc2)c1=O.
What is the InChIKey of benzhydryl (2R)-1-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-2-carboxylate?
The InChIKey is OQWGOBKVKXMUCU-RUZDIDTESA-N. The full InChI is InChI=1S/C30H27N3O5/c1-21-20-32(30(37)33(27(21)34)28(35)24-16-9-4-10-17-24)31-19-11-18-25(31)29(36)38-26(22-12-5-2-6-13-22)23-14-7-3-8-15-23/h2-10,12-17,20,25-26H,11,18-19H2,1H3/t25-/m1/s1.
What are the key properties of benzhydryl (2R)-1-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-2-carboxylate?
benzhydryl (2R)-1-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-2-carboxylate has a molecular weight of 509.56 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R)-1-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 67588244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).