methyl (2S)-4,4-dimethyl-2-[(1R)-2-methyl-1-phenylmethoxycarbonyloxypropyl]-3,5-dioxopyrrolidine-2-carboxylate

C20H25NO7 — CID 139115332

IUPACmethyl (2S)-4,4-dimethyl-2-[(1R)-2-methyl-1-phenylmethoxycarbonyloxypropyl]-3,5-dioxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1([C@H](OC(=O)OCc2ccccc2)C(C)C)NC(=O)C(C)(C)C1=O
InChIInChI=1S/C20H25NO7/c1-12(2)14(28-18(25)27-11-13-9-7-6-8-10-13)20(17(24)26-5)15(22)19(3,4)16(23)21-20/h6-10,12,14H,11H2,1-5H3,(H,21,23)/t14-,20+/m1/s1
InChIKeyRBJAFSLGEZJJDQ-VLIAUNLRSA-N
MW391.42 g/mol
LogP2.00
Rot. Bonds6

About methyl (2S)-4,4-dimethyl-2-[(1R)-2-methyl-1-phenylmethoxycarbonyloxypropyl]-3,5-dioxopyrrolidine-2-carboxylate

methyl (2S)-4,4-dimethyl-2-[(1R)-2-methyl-1-phenylmethoxycarbonyloxypropyl]-3,5-dioxopyrrolidine-2-carboxylate (PubChem CID 139115332) has the molecular formula C20H25NO7 and a molecular weight of 391.42 g/mol. Its IUPAC name is methyl (2S)-4,4-dimethyl-2-[(1R)-2-methyl-1-phenylmethoxycarbonyloxypropyl]-3,5-dioxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4,4-dimethyl-2-[(1R)-2-methyl-1-phenylmethoxycarbonyloxypropyl]-3,5-dioxopyrrolidine-2-carboxylate
PubChem CID139115332
Molecular FormulaC20H25NO7
Molecular Weight391.42 g/mol
Exact Mass391.16
IUPAC Namemethyl (2S)-4,4-dimethyl-2-[(1R)-2-methyl-1-phenylmethoxycarbonyloxypropyl]-3,5-dioxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1([C@H](OC(=O)OCc2ccccc2)C(C)C)NC(=O)C(C)(C)C1=O
InChIInChI=1S/C20H25NO7/c1-12(2)14(28-18(25)27-11-13-9-7-6-8-10-13)20(17(24)26-5)15(22)19(3,4)16(23)21-20/h6-10,12,14H,11H2,1-5H3,(H,21,23)/t14-,20+/m1/s1
InChIKeyRBJAFSLGEZJJDQ-VLIAUNLRSA-N
XLogP2.00
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (2S)-4,4-dimethyl-2-[(1R)-2-methyl-1-phenylmethoxycarbonyloxypropyl]-3,5-dioxopyrrolidine-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4,4-dimethyl-2-[(1R)-2-methyl-1-phenylmethoxycarbonyloxypropyl]-3,5-dioxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-4,4-dimethyl-2-[(1R)-2-methyl-1-phenylmethoxycarbonyloxypropyl]-3,5-dioxopyrrolidine-2-carboxylate (CID 139115332) is methyl (2S)-4,4-dimethyl-2-[(1R)-2-methyl-1-phenylmethoxycarbonyloxypropyl]-3,5-dioxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4,4-dimethyl-2-[(1R)-2-methyl-1-phenylmethoxycarbonyloxypropyl]-3,5-dioxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-4,4-dimethyl-2-[(1R)-2-methyl-1-phenylmethoxycarbonyloxypropyl]-3,5-dioxopyrrolidine-2-carboxylate is COC(=O)[C@@]1([C@H](OC(=O)OCc2ccccc2)C(C)C)NC(=O)C(C)(C)C1=O.
What is the InChIKey of methyl (2S)-4,4-dimethyl-2-[(1R)-2-methyl-1-phenylmethoxycarbonyloxypropyl]-3,5-dioxopyrrolidine-2-carboxylate?
The InChIKey is RBJAFSLGEZJJDQ-VLIAUNLRSA-N. The full InChI is InChI=1S/C20H25NO7/c1-12(2)14(28-18(25)27-11-13-9-7-6-8-10-13)20(17(24)26-5)15(22)19(3,4)16(23)21-20/h6-10,12,14H,11H2,1-5H3,(H,21,23)/t14-,20+/m1/s1.
What are the key properties of methyl (2S)-4,4-dimethyl-2-[(1R)-2-methyl-1-phenylmethoxycarbonyloxypropyl]-3,5-dioxopyrrolidine-2-carboxylate?
methyl (2S)-4,4-dimethyl-2-[(1R)-2-methyl-1-phenylmethoxycarbonyloxypropyl]-3,5-dioxopyrrolidine-2-carboxylate has a molecular weight of 391.42 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4,4-dimethyl-2-[(1R)-2-methyl-1-phenylmethoxycarbonyloxypropyl]-3,5-dioxopyrrolidine-2-carboxylate is sourced from PubChem (CID 139115332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).