(2,5-dihydroxypyrrol-1-yl) N-heptyl-N-methylcarbamate

C13H22N2O4 — CID 90814586

IUPAC(2,5-dihydroxypyrrol-1-yl) N-heptyl-N-methylcarbamate
SMILESCCCCCCCN(C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C13H22N2O4/c1-3-4-5-6-7-10-14(2)13(18)19-15-11(16)8-9-12(15)17/h8-9,16-17H,3-7,10H2,1-2H3
InChIKeyVXJRVMSKCOJHHZ-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.35
Rot. Bonds7

About (2,5-dihydroxypyrrol-1-yl) N-heptyl-N-methylcarbamate

(2,5-dihydroxypyrrol-1-yl) N-heptyl-N-methylcarbamate (PubChem CID 90814586) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) N-heptyl-N-methylcarbamate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) N-heptyl-N-methylcarbamate
PubChem CID90814586
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name(2,5-dihydroxypyrrol-1-yl) N-heptyl-N-methylcarbamate
SMILESCCCCCCCN(C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C13H22N2O4/c1-3-4-5-6-7-10-14(2)13(18)19-15-11(16)8-9-12(15)17/h8-9,16-17H,3-7,10H2,1-2H3
InChIKeyVXJRVMSKCOJHHZ-UHFFFAOYSA-N
XLogP2.35
TPSA74.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
(2,5-Dihydroxypyrrol-1-yl) hydrogen carbonate
CID 53696361
(2,5-Dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 53720774
Bis(2,5-dihydroxypyrrol-1-yl) carbonate
CID 53830932
(2,5-Dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 53902524
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
[(2,5-Dihydroxypyrrol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium
CID 54294914
1-Pentylpyrrole-2,5-diol
CID 54382624
(2,5-Dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 54539923
(2,5-Dihydroxypyrrol-1-yl)-methylcarbamic acid
CID 57312252
[4-(2,5-Dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium
CID 90703472

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) N-heptyl-N-methylcarbamate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) N-heptyl-N-methylcarbamate (CID 90814586) is (2,5-dihydroxypyrrol-1-yl) N-heptyl-N-methylcarbamate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) N-heptyl-N-methylcarbamate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) N-heptyl-N-methylcarbamate is CCCCCCCN(C)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) N-heptyl-N-methylcarbamate?
The InChIKey is VXJRVMSKCOJHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-3-4-5-6-7-10-14(2)13(18)19-15-11(16)8-9-12(15)17/h8-9,16-17H,3-7,10H2,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) N-heptyl-N-methylcarbamate?
(2,5-dihydroxypyrrol-1-yl) N-heptyl-N-methylcarbamate has a molecular weight of 270.33 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) N-heptyl-N-methylcarbamate is sourced from PubChem (CID 90814586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).