9H-fluoren-9-ylmethyl 2-acetyl-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate

C33H29N3O6 — CID 21044265

IUPAC9H-fluoren-9-ylmethyl 2-acetyl-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate
SMILESCC(=O)C1CC(n2cc(C)c(=O)n(C(=O)c3ccccc3)c2=O)CN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H29N3O6/c1-20-17-34(32(40)36(30(20)38)31(39)22-10-4-3-5-11-22)23-16-29(21(2)37)35(18-23)33(41)42-19-28-26-14-8-6-12-24(26)25-13-7-9-15-27(25)28/h3-15,17,23,28-29H,16,18-19H2,1-2H3
InChIKeyHENZOCQXIJGKKC-UHFFFAOYSA-N
MW563.61 g/mol
LogP4.16
Rot. Bonds5

About 9H-fluoren-9-ylmethyl 2-acetyl-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate

9H-fluoren-9-ylmethyl 2-acetyl-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate (PubChem CID 21044265) has the molecular formula C33H29N3O6 and a molecular weight of 563.61 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 2-acetyl-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 2-acetyl-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate
PubChem CID21044265
Molecular FormulaC33H29N3O6
Molecular Weight563.61 g/mol
Exact Mass563.21
IUPAC Name9H-fluoren-9-ylmethyl 2-acetyl-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate
SMILESCC(=O)C1CC(n2cc(C)c(=O)n(C(=O)c3ccccc3)c2=O)CN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H29N3O6/c1-20-17-34(32(40)36(30(20)38)31(39)22-10-4-3-5-11-22)23-16-29(21(2)37)35(18-23)33(41)42-19-28-26-14-8-6-12-24(26)25-13-7-9-15-27(25)28/h3-15,17,23,28-29H,16,18-19H2,1-2H3
InChIKeyHENZOCQXIJGKKC-UHFFFAOYSA-N
XLogP4.16
TPSA107.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.61
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 9H-fluoren-9-ylmethyl 2-acetyl-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

benzhydryl (2R,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 10747851
methyl (2S,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-dimethoxyphosphorylpyrrolidine-1-carboxylate
CID 71605832
[(2R,3R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 11432871
(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 91026367
(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 11609991
1-[(2R,4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-benzoyl-5-methylpyrimidine-2,4-dione
CID 11113109
1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-aziridine-1,2-dicarboxylate
CID 146517519
(2R)-4-(4,4-difluoropiperidin-1-yl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 175539537
(2S)-4-aminooxy-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 167431338
1-(9H-fluoren-9-ylmethoxycarbonyl)-5-hydroxypiperidine-2-carboxylic acid
CID 90456877
9H-fluoren-9-ylmethyl (2S,4R)-2,4-dimethylpyrrolidine-1-carboxylate
CID 58682773
9H-fluoren-9-ylmethyl (2S,4R)-2-carbonofluoridoyl-4-fluoropyrrolidine-1-carboxylate
CID 46841192

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 2-acetyl-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 2-acetyl-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate (CID 21044265) is 9H-fluoren-9-ylmethyl 2-acetyl-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 2-acetyl-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 2-acetyl-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate is CC(=O)C1CC(n2cc(C)c(=O)n(C(=O)c3ccccc3)c2=O)CN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 2-acetyl-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is HENZOCQXIJGKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O6/c1-20-17-34(32(40)36(30(20)38)31(39)22-10-4-3-5-11-22)23-16-29(21(2)37)35(18-23)33(41)42-19-28-26-14-8-6-12-24(26)25-13-7-9-15-27(25)28/h3-15,17,23,28-29H,16,18-19H2,1-2H3.
What are the key properties of 9H-fluoren-9-ylmethyl 2-acetyl-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate?
9H-fluoren-9-ylmethyl 2-acetyl-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 563.61 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 2-acetyl-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 21044265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).