ethyl N-[(1R,2S)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)propyl]carbamate

C10H15BrN2O4 — CID 102489557

IUPACethyl N-[(1R,2S)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)propyl]carbamate
SMILESCCOC(=O)N[C@@H]([C@H](C)Br)N1C(=O)CCC1=O
InChIInChI=1S/C10H15BrN2O4/c1-3-17-10(16)12-9(6(2)11)13-7(14)4-5-8(13)15/h6,9H,3-5H2,1-2H3,(H,12,16)/t6-,9+/m0/s1
InChIKeyHFEQZYCZIDJXTK-IMTBSYHQSA-N
MW307.14 g/mol
LogP0.99
Rot. Bonds4

About ethyl N-[(1R,2S)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)propyl]carbamate

ethyl N-[(1R,2S)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)propyl]carbamate (PubChem CID 102489557) has the molecular formula C10H15BrN2O4 and a molecular weight of 307.14 g/mol. Its IUPAC name is ethyl N-[(1R,2S)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)propyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1R,2S)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)propyl]carbamate
PubChem CID102489557
Molecular FormulaC10H15BrN2O4
Molecular Weight307.14 g/mol
Exact Mass306.02
IUPAC Nameethyl N-[(1R,2S)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)propyl]carbamate
SMILESCCOC(=O)N[C@@H]([C@H](C)Br)N1C(=O)CCC1=O
InChIInChI=1S/C10H15BrN2O4/c1-3-17-10(16)12-9(6(2)11)13-7(14)4-5-8(13)15/h6,9H,3-5H2,1-2H3,(H,12,16)/t6-,9+/m0/s1
InChIKeyHFEQZYCZIDJXTK-IMTBSYHQSA-N
XLogP0.99
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1R,2S)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)propyl]carbamate?
The IUPAC name of ethyl N-[(1R,2S)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)propyl]carbamate (CID 102489557) is ethyl N-[(1R,2S)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)propyl]carbamate.
What is the SMILES notation for ethyl N-[(1R,2S)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)propyl]carbamate?
The canonical SMILES for ethyl N-[(1R,2S)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)propyl]carbamate is CCOC(=O)N[C@@H]([C@H](C)Br)N1C(=O)CCC1=O.
What is the InChIKey of ethyl N-[(1R,2S)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)propyl]carbamate?
The InChIKey is HFEQZYCZIDJXTK-IMTBSYHQSA-N. The full InChI is InChI=1S/C10H15BrN2O4/c1-3-17-10(16)12-9(6(2)11)13-7(14)4-5-8(13)15/h6,9H,3-5H2,1-2H3,(H,12,16)/t6-,9+/m0/s1.
What are the key properties of ethyl N-[(1R,2S)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)propyl]carbamate?
ethyl N-[(1R,2S)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)propyl]carbamate has a molecular weight of 307.14 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1R,2S)-2-bromo-1-(2,5-dioxopyrrolidin-1-yl)propyl]carbamate is sourced from PubChem (CID 102489557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).