methyl N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]carbamate

C11H15N3O5 — CID 21042085

IUPACmethyl N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]carbamate
SMILESCOC(=O)NCCCNC(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C11H15N3O5/c1-19-11(18)13-6-2-5-12-8(15)7-14-9(16)3-4-10(14)17/h3-4H,2,5-7H2,1H3,(H,12,15)(H,13,18)
InChIKeyLKFUWFOKDDPXKU-UHFFFAOYSA-N
MW269.26 g/mol
LogP-1.23
Rot. Bonds6

About methyl N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]carbamate

methyl N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]carbamate (PubChem CID 21042085) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is methyl N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]carbamate
PubChem CID21042085
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Namemethyl N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]carbamate
SMILESCOC(=O)NCCCNC(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C11H15N3O5/c1-19-11(18)13-6-2-5-12-8(15)7-14-9(16)3-4-10(14)17/h3-4H,2,5-7H2,1H3,(H,12,15)(H,13,18)
InChIKeyLKFUWFOKDDPXKU-UHFFFAOYSA-N
XLogP-1.23
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-1.23
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

2-(2,5-dioxopyrrol-1-yl)-N-[2-(2-methoxyethoxy)ethyl]acetamide
CID 145373161
N-(5-aminopentyl)-2-(2,5-dioxopyrrol-1-yl)acetamide
CID 169116730
2-(2,5-dioxopyrrol-1-yl)-N-(methylaminomethyl)acetamide
CID 91129259
tert-butyl N-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]carbamate
CID 154932340
methyl N-[4-(methoxycarbonylamino)butyl]carbamate
CID 2255932
3-(2,5-dioxopyrrol-1-yl)-N-(4-methoxybutyl)propanamide;methane
CID 158981138
N-[2-(2-aminoethoxy)ethyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid
CID 172820590
4-(2,5-dioxopyrrol-1-yl)-N-hexylbutanamide
CID 90175962
methyl N-[10-(methoxycarbonylamino)decyl]carbamate
CID 54285968
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;2,2,2-trifluoroacetic acid
CID 134608618
3-(2,5-dioxopyrrol-1-yl)-N-[3-(2-methoxyethoxy)propyl]propanamide;methane
CID 172871711
3-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-pentylpropanamide
CID 121327567

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]carbamate?
The IUPAC name of methyl N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]carbamate (CID 21042085) is methyl N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]carbamate?
The canonical SMILES for methyl N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]carbamate is COC(=O)NCCCNC(=O)CN1C(=O)C=CC1=O.
What is the InChIKey of methyl N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]carbamate?
The InChIKey is LKFUWFOKDDPXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-19-11(18)13-6-2-5-12-8(15)7-14-9(16)3-4-10(14)17/h3-4H,2,5-7H2,1H3,(H,12,15)(H,13,18).
What are the key properties of methyl N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]carbamate?
methyl N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]carbamate has a molecular weight of 269.26 g/mol, XLogP of -1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]carbamate is sourced from PubChem (CID 21042085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).