2-[[2-(oxolan-2-yl)ethylamino]methyl]-1H-pyrrole-3-carboxylic acid

C12H18N2O3 — CID 114285313

IUPAC2-[[2-(oxolan-2-yl)ethylamino]methyl]-1H-pyrrole-3-carboxylic acid
SMILESO=C(O)c1cc[nH]c1CNCCC1CCCO1
InChIInChI=1S/C12H18N2O3/c15-12(16)10-4-6-14-11(10)8-13-5-3-9-2-1-7-17-9/h4,6,9,13-14H,1-3,5,7-8H2,(H,15,16)
InChIKeyYRDIAKYZJYQLGD-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.37
Rot. Bonds6

About 2-[[2-(oxolan-2-yl)ethylamino]methyl]-1H-pyrrole-3-carboxylic acid

2-[[2-(oxolan-2-yl)ethylamino]methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 114285313) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[[2-(oxolan-2-yl)ethylamino]methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(oxolan-2-yl)ethylamino]methyl]-1H-pyrrole-3-carboxylic acid
PubChem CID114285313
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-[[2-(oxolan-2-yl)ethylamino]methyl]-1H-pyrrole-3-carboxylic acid
SMILESO=C(O)c1cc[nH]c1CNCCC1CCCO1
InChIInChI=1S/C12H18N2O3/c15-12(16)10-4-6-14-11(10)8-13-5-3-9-2-1-7-17-9/h4,6,9,13-14H,1-3,5,7-8H2,(H,15,16)
InChIKeyYRDIAKYZJYQLGD-UHFFFAOYSA-N
XLogP1.37
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid
CID 63317293
2-(oxolan-2-yl)-N-(1H-pyrrol-2-ylmethyl)ethanamine
CID 62339579
5-[[2-(oxan-2-yl)ethylamino]methyl]-1,2-oxazole-4-carboxylic acid
CID 112753549
methyl 4-[[2-(oxolan-2-yl)ethylamino]methyl]benzoate
CID 60767010
2-[2-[3-(oxolan-2-yl)propylamino]ethyl]benzoic acid
CID 104546797
3-[[2-(oxolan-2-yl)ethylamino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103242475
2-fluoro-4-[2-(oxolan-2-yl)ethylamino]benzoic acid
CID 113319760
4-[2-(oxolan-2-yl)ethylamino]pyridine-3-carboxylic acid
CID 81244837
3-nitro-2-[2-(oxolan-2-yl)ethylamino]benzoic acid
CID 115932332
(E)-4-[2-(oxolan-2-yl)ethylamino]but-2-enoic acid
CID 103242463
2-hydroxy-5-[2-(oxolan-2-yl)ethylsulfamoyl]benzoic acid
CID 60727298
2-methyl-3-[2-(oxolan-2-yl)ethylsulfamoyl]benzoic acid
CID 63743835

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(oxolan-2-yl)ethylamino]methyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-[[2-(oxolan-2-yl)ethylamino]methyl]-1H-pyrrole-3-carboxylic acid (CID 114285313) is 2-[[2-(oxolan-2-yl)ethylamino]methyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[[2-(oxolan-2-yl)ethylamino]methyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[[2-(oxolan-2-yl)ethylamino]methyl]-1H-pyrrole-3-carboxylic acid is O=C(O)c1cc[nH]c1CNCCC1CCCO1.
What is the InChIKey of 2-[[2-(oxolan-2-yl)ethylamino]methyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is YRDIAKYZJYQLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c15-12(16)10-4-6-14-11(10)8-13-5-3-9-2-1-7-17-9/h4,6,9,13-14H,1-3,5,7-8H2,(H,15,16).
What are the key properties of 2-[[2-(oxolan-2-yl)ethylamino]methyl]-1H-pyrrole-3-carboxylic acid?
2-[[2-(oxolan-2-yl)ethylamino]methyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(oxolan-2-yl)ethylamino]methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 114285313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).