2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl carbamate

C10H13N3O5 — CID 175403340

IUPAC2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl carbamate
SMILESNC(=O)OCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C10H13N3O5/c11-10(17)18-6-4-12-7(14)3-5-13-8(15)1-2-9(13)16/h1-2H,3-6H2,(H2,11,17)(H,12,14)
InChIKeyNMCCWEYZLAOQNK-UHFFFAOYSA-N
MW255.23 g/mol
LogP-1.49
Rot. Bonds6

About 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl carbamate

2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl carbamate (PubChem CID 175403340) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl carbamate.

Molecular Properties

Compound Name2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl carbamate
PubChem CID175403340
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl carbamate
SMILESNC(=O)OCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C10H13N3O5/c11-10(17)18-6-4-12-7(14)3-5-13-8(15)1-2-9(13)16/h1-2H,3-6H2,(H2,11,17)(H,12,14)
InChIKeyNMCCWEYZLAOQNK-UHFFFAOYSA-N
XLogP-1.49
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-1.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-(2-(2-methoxyethoxy)ethyl)propanamide
CID 58005095
N-(2-(2-(2-Aminoethoxy)ethoxy)ethyl)-3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamide
CID 90184424
3-(2,5-dioxopyrrol-1-yl)-N-(2-ethoxyethyl)propanamide
CID 23506200
m-PEG4-Mal
CID 51341049
2-(2,5-dioxopyrrol-1-yl)ethyl N-propan-2-ylcarbamate
CID 53658592
tert-Butyl (2-(2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethoxy)ethyl)carbamate
CID 54003304
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(methylamino)-2-oxoethoxy]ethyl]propanamide
CID 57648845
2-(2,5-dioxopyrrol-1-yl)ethyl N-butylcarbamate
CID 57736028
methyl N-[4-(2-methoxyethylamino)-4-oxobut-2-enoyl]carbamate
CID 58066867
3-(2,5-dioxopyrrol-1-yl)-N-(1-ethoxyethyl)propanamide
CID 58332974
2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl N-(2-bromoethyl)carbamate
CID 58596417
3-(2,5-dioxopyrrol-1-yl)-N-[2-(2-propoxyethoxy)ethyl]propanamide
CID 58749047

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl carbamate?
The IUPAC name of 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl carbamate (CID 175403340) is 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl carbamate.
What is the SMILES notation for 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl carbamate?
The canonical SMILES for 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl carbamate is NC(=O)OCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl carbamate?
The InChIKey is NMCCWEYZLAOQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5/c11-10(17)18-6-4-12-7(14)3-5-13-8(15)1-2-9(13)16/h1-2H,3-6H2,(H2,11,17)(H,12,14).
What are the key properties of 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl carbamate?
2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl carbamate has a molecular weight of 255.23 g/mol, XLogP of -1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl carbamate is sourced from PubChem (CID 175403340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).