diethyl 2-[(3S,4S)-1-benzyl-4-[(1S)-1-iodopropyl]-2-oxopyrrolidin-3-yl]propanedioate

C21H28INO5 — CID 122367944

IUPACdiethyl 2-[(3S,4S)-1-benzyl-4-[(1S)-1-iodopropyl]-2-oxopyrrolidin-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1C(=O)N(Cc2ccccc2)C[C@H]1[C@@H](I)CC
InChIInChI=1S/C21H28INO5/c1-4-16(22)15-13-23(12-14-10-8-7-9-11-14)19(24)17(15)18(20(25)27-5-2)21(26)28-6-3/h7-11,15-18H,4-6,12-13H2,1-3H3/t15-,16-,17+/m0/s1
InChIKeyIYSOIXUGTFWCAW-YESZJQIVSA-N
MW501.36 g/mol
LogP3.22
Rot. Bonds9

About diethyl 2-[(3S,4S)-1-benzyl-4-[(1S)-1-iodopropyl]-2-oxopyrrolidin-3-yl]propanedioate

diethyl 2-[(3S,4S)-1-benzyl-4-[(1S)-1-iodopropyl]-2-oxopyrrolidin-3-yl]propanedioate (PubChem CID 122367944) has the molecular formula C21H28INO5 and a molecular weight of 501.36 g/mol. Its IUPAC name is diethyl 2-[(3S,4S)-1-benzyl-4-[(1S)-1-iodopropyl]-2-oxopyrrolidin-3-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3S,4S)-1-benzyl-4-[(1S)-1-iodopropyl]-2-oxopyrrolidin-3-yl]propanedioate
PubChem CID122367944
Molecular FormulaC21H28INO5
Molecular Weight501.36 g/mol
Exact Mass501.10
IUPAC Namediethyl 2-[(3S,4S)-1-benzyl-4-[(1S)-1-iodopropyl]-2-oxopyrrolidin-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1C(=O)N(Cc2ccccc2)C[C@H]1[C@@H](I)CC
InChIInChI=1S/C21H28INO5/c1-4-16(22)15-13-23(12-14-10-8-7-9-11-14)19(24)17(15)18(20(25)27-5-2)21(26)28-6-3/h7-11,15-18H,4-6,12-13H2,1-3H3/t15-,16-,17+/m0/s1
InChIKeyIYSOIXUGTFWCAW-YESZJQIVSA-N
XLogP3.22
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R,4R,5S)-1-benzyl-5-ethyl-4-hydroxy-2-oxopiperidine-3-carboxylate
CID 102264565
3-acetyl-1-benzylazetidin-2-one
CID 13222627
ethyl (3S,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidine-3-carboxylate
CID 10496631
ethyl 3-benzyl-2-oxo-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 135069210
ethyl (2R)-2-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]propanoate
CID 175923548
ethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride
CID 70449395
methyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 74066079
ethyl 2-[1-benzyl-5-(hydroxymethyl)-6-oxo-2,3-dihydropyridin-4-yl]butanoate
CID 135010720
ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate
CID 57304770
methyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate
CID 10682701
1-benzyl-3-methyl-4-(4-methylpiperazin-1-yl)pyrrolidin-2-one
CID 67896341
(5R,8aR)-7-benzyl-5-butan-2-yl-N-[(4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide
CID 71053517

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3S,4S)-1-benzyl-4-[(1S)-1-iodopropyl]-2-oxopyrrolidin-3-yl]propanedioate?
The IUPAC name of diethyl 2-[(3S,4S)-1-benzyl-4-[(1S)-1-iodopropyl]-2-oxopyrrolidin-3-yl]propanedioate (CID 122367944) is diethyl 2-[(3S,4S)-1-benzyl-4-[(1S)-1-iodopropyl]-2-oxopyrrolidin-3-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(3S,4S)-1-benzyl-4-[(1S)-1-iodopropyl]-2-oxopyrrolidin-3-yl]propanedioate?
The canonical SMILES for diethyl 2-[(3S,4S)-1-benzyl-4-[(1S)-1-iodopropyl]-2-oxopyrrolidin-3-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H]1C(=O)N(Cc2ccccc2)C[C@H]1[C@@H](I)CC.
What is the InChIKey of diethyl 2-[(3S,4S)-1-benzyl-4-[(1S)-1-iodopropyl]-2-oxopyrrolidin-3-yl]propanedioate?
The InChIKey is IYSOIXUGTFWCAW-YESZJQIVSA-N. The full InChI is InChI=1S/C21H28INO5/c1-4-16(22)15-13-23(12-14-10-8-7-9-11-14)19(24)17(15)18(20(25)27-5-2)21(26)28-6-3/h7-11,15-18H,4-6,12-13H2,1-3H3/t15-,16-,17+/m0/s1.
What are the key properties of diethyl 2-[(3S,4S)-1-benzyl-4-[(1S)-1-iodopropyl]-2-oxopyrrolidin-3-yl]propanedioate?
diethyl 2-[(3S,4S)-1-benzyl-4-[(1S)-1-iodopropyl]-2-oxopyrrolidin-3-yl]propanedioate has a molecular weight of 501.36 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3S,4S)-1-benzyl-4-[(1S)-1-iodopropyl]-2-oxopyrrolidin-3-yl]propanedioate is sourced from PubChem (CID 122367944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).