prop-2-ynyl N-[(1R,2S)-1-(2,5-dioxopyrrolidin-1-yl)-2-iodopropyl]carbamate

C11H13IN2O4 — CID 135044824

IUPACprop-2-ynyl N-[(1R,2S)-1-(2,5-dioxopyrrolidin-1-yl)-2-iodopropyl]carbamate
SMILESC#CCOC(=O)N[C@@H]([C@H](C)I)N1C(=O)CCC1=O
InChIInChI=1S/C11H13IN2O4/c1-3-6-18-11(17)13-10(7(2)12)14-8(15)4-5-9(14)16/h1,7,10H,4-6H2,2H3,(H,13,17)/t7-,10+/m0/s1
InChIKeyMNOSSAAAHLPPEX-OIBJUYFYSA-N
MW364.14 g/mol
LogP0.64
Rot. Bonds4

About prop-2-ynyl N-[(1R,2S)-1-(2,5-dioxopyrrolidin-1-yl)-2-iodopropyl]carbamate

prop-2-ynyl N-[(1R,2S)-1-(2,5-dioxopyrrolidin-1-yl)-2-iodopropyl]carbamate (PubChem CID 135044824) has the molecular formula C11H13IN2O4 and a molecular weight of 364.14 g/mol. Its IUPAC name is prop-2-ynyl N-[(1R,2S)-1-(2,5-dioxopyrrolidin-1-yl)-2-iodopropyl]carbamate.

Molecular Properties

Compound Nameprop-2-ynyl N-[(1R,2S)-1-(2,5-dioxopyrrolidin-1-yl)-2-iodopropyl]carbamate
PubChem CID135044824
Molecular FormulaC11H13IN2O4
Molecular Weight364.14 g/mol
Exact Mass363.99
IUPAC Nameprop-2-ynyl N-[(1R,2S)-1-(2,5-dioxopyrrolidin-1-yl)-2-iodopropyl]carbamate
SMILESC#CCOC(=O)N[C@@H]([C@H](C)I)N1C(=O)CCC1=O
InChIInChI=1S/C11H13IN2O4/c1-3-6-18-11(17)13-10(7(2)12)14-8(15)4-5-9(14)16/h1,7,10H,4-6H2,2H3,(H,13,17)/t7-,10+/m0/s1
InChIKeyMNOSSAAAHLPPEX-OIBJUYFYSA-N
XLogP0.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.14
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze prop-2-ynyl N-[(1R,2S)-1-(2,5-dioxopyrrolidin-1-yl)-2-iodopropyl]carbamate 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 prop-2-ynyl N-[(1R,2S)-1-(2,5-dioxopyrrolidin-1-yl)-2-iodopropyl]carbamate?
The IUPAC name of prop-2-ynyl N-[(1R,2S)-1-(2,5-dioxopyrrolidin-1-yl)-2-iodopropyl]carbamate (CID 135044824) is prop-2-ynyl N-[(1R,2S)-1-(2,5-dioxopyrrolidin-1-yl)-2-iodopropyl]carbamate.
What is the SMILES notation for prop-2-ynyl N-[(1R,2S)-1-(2,5-dioxopyrrolidin-1-yl)-2-iodopropyl]carbamate?
The canonical SMILES for prop-2-ynyl N-[(1R,2S)-1-(2,5-dioxopyrrolidin-1-yl)-2-iodopropyl]carbamate is C#CCOC(=O)N[C@@H]([C@H](C)I)N1C(=O)CCC1=O.
What is the InChIKey of prop-2-ynyl N-[(1R,2S)-1-(2,5-dioxopyrrolidin-1-yl)-2-iodopropyl]carbamate?
The InChIKey is MNOSSAAAHLPPEX-OIBJUYFYSA-N. The full InChI is InChI=1S/C11H13IN2O4/c1-3-6-18-11(17)13-10(7(2)12)14-8(15)4-5-9(14)16/h1,7,10H,4-6H2,2H3,(H,13,17)/t7-,10+/m0/s1.
What are the key properties of prop-2-ynyl N-[(1R,2S)-1-(2,5-dioxopyrrolidin-1-yl)-2-iodopropyl]carbamate?
prop-2-ynyl N-[(1R,2S)-1-(2,5-dioxopyrrolidin-1-yl)-2-iodopropyl]carbamate has a molecular weight of 364.14 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-[(1R,2S)-1-(2,5-dioxopyrrolidin-1-yl)-2-iodopropyl]carbamate is sourced from PubChem (CID 135044824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).