benzoyl chloride;[(3R)-2,5-dioxo-1-(1-phenylethyl)pyrrolidin-3-yl] benzoate;(3R)-3-hydroxy-1-(1-phenylethyl)pyrrolidine-2,5-dione

C38H35ClN2O8 — CID 163976148

IUPACbenzoyl chloride;[(3R)-2,5-dioxo-1-(1-phenylethyl)pyrrolidin-3-yl] benzoate;(3R)-3-hydroxy-1-(1-phenylethyl)pyrrolidine-2,5-dione
SMILESCC(c1ccccc1)N1C(=O)C[C@@H](O)C1=O.CC(c1ccccc1)N1C(=O)C[C@@H](OC(=O)c2ccccc2)C1=O.O=C(Cl)c1ccccc1
InChIInChI=1S/C19H17NO4.C12H13NO3.C7H5ClO/c1-13(14-8-4-2-5-9-14)20-17(21)12-16(18(20)22)24-19(23)15-10-6-3-7-11-15;1-8(9-5-3-2-4-6-9)13-11(15)7-10(14)12(13)16;8-7(9)6-4-2-1-3-5-6/h2-11,13,16H,12H2,1H3;2-6,8,10,14H,7H2,1H3;1-5H/t13?,16-;8?,10-;/m11./s1
InChIKeySUIAHPODIIOEDS-RBCGCCNASA-N
MW683.16 g/mol
LogP5.67
Rot. Bonds7

About benzoyl chloride;[(3R)-2,5-dioxo-1-(1-phenylethyl)pyrrolidin-3-yl] benzoate;(3R)-3-hydroxy-1-(1-phenylethyl)pyrrolidine-2,5-dione

benzoyl chloride;[(3R)-2,5-dioxo-1-(1-phenylethyl)pyrrolidin-3-yl] benzoate;(3R)-3-hydroxy-1-(1-phenylethyl)pyrrolidine-2,5-dione (PubChem CID 163976148) has the molecular formula C38H35ClN2O8 and a molecular weight of 683.16 g/mol. Its IUPAC name is benzoyl chloride;[(3R)-2,5-dioxo-1-(1-phenylethyl)pyrrolidin-3-yl] benzoate;(3R)-3-hydroxy-1-(1-phenylethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Namebenzoyl chloride;[(3R)-2,5-dioxo-1-(1-phenylethyl)pyrrolidin-3-yl] benzoate;(3R)-3-hydroxy-1-(1-phenylethyl)pyrrolidine-2,5-dione
PubChem CID163976148
Molecular FormulaC38H35ClN2O8
Molecular Weight683.16 g/mol
Exact Mass682.21
IUPAC Namebenzoyl chloride;[(3R)-2,5-dioxo-1-(1-phenylethyl)pyrrolidin-3-yl] benzoate;(3R)-3-hydroxy-1-(1-phenylethyl)pyrrolidine-2,5-dione
SMILESCC(c1ccccc1)N1C(=O)C[C@@H](O)C1=O.CC(c1ccccc1)N1C(=O)C[C@@H](OC(=O)c2ccccc2)C1=O.O=C(Cl)c1ccccc1
InChIInChI=1S/C19H17NO4.C12H13NO3.C7H5ClO/c1-13(14-8-4-2-5-9-14)20-17(21)12-16(18(20)22)24-19(23)15-10-6-3-7-11-15;1-8(9-5-3-2-4-6-9)13-11(15)7-10(14)12(13)16;8-7(9)6-4-2-1-3-5-6/h2-11,13,16H,12H2,1H3;2-6,8,10,14H,7H2,1H3;1-5H/t13?,16-;8?,10-;/m11./s1
InChIKeySUIAHPODIIOEDS-RBCGCCNASA-N
XLogP5.67
TPSA138.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.16
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze benzoyl chloride;[(3R)-2,5-dioxo-1-(1-phenylethyl)pyrrolidin-3-yl] benzoate;(3R)-3-hydroxy-1-(1-phenylethyl)pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R)-1-hydroxy-2,5-dioxopyrrolidin-3-yl] benzoate
CID 163747138
[1-(2-methylpropanoyloxymethoxycarbonyloxy)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 163925057
[(3R)-7-chloro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl] carbamate
CID 178034093
3,7-bis[(1R)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone
CID 134961753
[(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate
CID 176887724
[(2R,4R,5R)-2,5-dimethyl-1-propan-2-ylpiperidin-4-yl] benzoate
CID 685743
(2,5-dimethyl-1-propan-2-ylpiperidin-4-yl) benzoate
CID 586831
(3R)-3-morpholin-4-yl-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione
CID 7377881
[(1R,6R,8S)-6-hydroxy-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl] benzoate
CID 10825295
benzoyl benzoate;benzoyl chloride
CID 157050310
[7-chloro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl] N-(2,2,2-trichloroacetyl)carbamate
CID 178034338
benzoyl chloride;dimethyltin
CID 174591343

Frequently Asked Questions

What is the IUPAC name of benzoyl chloride;[(3R)-2,5-dioxo-1-(1-phenylethyl)pyrrolidin-3-yl] benzoate;(3R)-3-hydroxy-1-(1-phenylethyl)pyrrolidine-2,5-dione?
The IUPAC name of benzoyl chloride;[(3R)-2,5-dioxo-1-(1-phenylethyl)pyrrolidin-3-yl] benzoate;(3R)-3-hydroxy-1-(1-phenylethyl)pyrrolidine-2,5-dione (CID 163976148) is benzoyl chloride;[(3R)-2,5-dioxo-1-(1-phenylethyl)pyrrolidin-3-yl] benzoate;(3R)-3-hydroxy-1-(1-phenylethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for benzoyl chloride;[(3R)-2,5-dioxo-1-(1-phenylethyl)pyrrolidin-3-yl] benzoate;(3R)-3-hydroxy-1-(1-phenylethyl)pyrrolidine-2,5-dione?
The canonical SMILES for benzoyl chloride;[(3R)-2,5-dioxo-1-(1-phenylethyl)pyrrolidin-3-yl] benzoate;(3R)-3-hydroxy-1-(1-phenylethyl)pyrrolidine-2,5-dione is CC(c1ccccc1)N1C(=O)C[C@@H](O)C1=O.CC(c1ccccc1)N1C(=O)C[C@@H](OC(=O)c2ccccc2)C1=O.O=C(Cl)c1ccccc1.
What is the InChIKey of benzoyl chloride;[(3R)-2,5-dioxo-1-(1-phenylethyl)pyrrolidin-3-yl] benzoate;(3R)-3-hydroxy-1-(1-phenylethyl)pyrrolidine-2,5-dione?
The InChIKey is SUIAHPODIIOEDS-RBCGCCNASA-N. The full InChI is InChI=1S/C19H17NO4.C12H13NO3.C7H5ClO/c1-13(14-8-4-2-5-9-14)20-17(21)12-16(18(20)22)24-19(23)15-10-6-3-7-11-15;1-8(9-5-3-2-4-6-9)13-11(15)7-10(14)12(13)16;8-7(9)6-4-2-1-3-5-6/h2-11,13,16H,12H2,1H3;2-6,8,10,14H,7H2,1H3;1-5H/t13?,16-;8?,10-;/m11./s1.
What are the key properties of benzoyl chloride;[(3R)-2,5-dioxo-1-(1-phenylethyl)pyrrolidin-3-yl] benzoate;(3R)-3-hydroxy-1-(1-phenylethyl)pyrrolidine-2,5-dione?
benzoyl chloride;[(3R)-2,5-dioxo-1-(1-phenylethyl)pyrrolidin-3-yl] benzoate;(3R)-3-hydroxy-1-(1-phenylethyl)pyrrolidine-2,5-dione has a molecular weight of 683.16 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl chloride;[(3R)-2,5-dioxo-1-(1-phenylethyl)pyrrolidin-3-yl] benzoate;(3R)-3-hydroxy-1-(1-phenylethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 163976148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).