2,5-dimethyl-1-[2-(oxan-2-yl)ethyl]pyrrole-3-carboxylic acid

C14H21NO3 — CID 114135752

IUPAC2,5-dimethyl-1-[2-(oxan-2-yl)ethyl]pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1CCC1CCCCO1
InChIInChI=1S/C14H21NO3/c1-10-9-13(14(16)17)11(2)15(10)7-6-12-5-3-4-8-18-12/h9,12H,3-8H2,1-2H3,(H,16,17)
InChIKeyPDEBTCDGYAUPNM-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.76
Rot. Bonds4

About 2,5-dimethyl-1-[2-(oxan-2-yl)ethyl]pyrrole-3-carboxylic acid

2,5-dimethyl-1-[2-(oxan-2-yl)ethyl]pyrrole-3-carboxylic acid (PubChem CID 114135752) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2,5-dimethyl-1-[2-(oxan-2-yl)ethyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1-[2-(oxan-2-yl)ethyl]pyrrole-3-carboxylic acid
PubChem CID114135752
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2,5-dimethyl-1-[2-(oxan-2-yl)ethyl]pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1CCC1CCCCO1
InChIInChI=1S/C14H21NO3/c1-10-9-13(14(16)17)11(2)15(10)7-6-12-5-3-4-8-18-12/h9,12H,3-8H2,1-2H3,(H,16,17)
InChIKeyPDEBTCDGYAUPNM-UHFFFAOYSA-N
XLogP2.76
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dimethyl-1-[2-(oxolan-2-yl)ethyl]indole-5-carboxylic acid
CID 65162686
2-methyl-1-[2-(oxolan-2-yl)ethyl]benzimidazole-4-carboxylic acid
CID 115543363
3-methylphthalic acid;2-propyloxane
CID 175171626
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[methyl(oxan-2-ylmethyl)amino]ethanone
CID 61432206
4,6-dimethyl-2-oxo-1-[3-(oxolan-2-yl)propyl]pyridine-3-carboxylic acid
CID 65163089
N,1,2,5-tetramethyl-N-(oxan-2-ylmethyl)pyrrole-3-carboxamide
CID 135113148
4-bromo-1-[2-(oxan-2-yl)ethyl]pyrrole-2-carboxylic acid
CID 106003546
2,6,6-trimethyl-1-[2-(oxan-2-yl)ethyl]-5,7-dihydro-4H-indol-4-amine
CID 106003163
cyclopentyl-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-dimethylazanium
CID 8875694
5-methyl-2-(oxan-2-ylmethylamino)benzoic acid
CID 62516569
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 113221523
1-[2-(oxan-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid
CID 106003570

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-[2-(oxan-2-yl)ethyl]pyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1-[2-(oxan-2-yl)ethyl]pyrrole-3-carboxylic acid (CID 114135752) is 2,5-dimethyl-1-[2-(oxan-2-yl)ethyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1-[2-(oxan-2-yl)ethyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1-[2-(oxan-2-yl)ethyl]pyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1CCC1CCCCO1.
What is the InChIKey of 2,5-dimethyl-1-[2-(oxan-2-yl)ethyl]pyrrole-3-carboxylic acid?
The InChIKey is PDEBTCDGYAUPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10-9-13(14(16)17)11(2)15(10)7-6-12-5-3-4-8-18-12/h9,12H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 2,5-dimethyl-1-[2-(oxan-2-yl)ethyl]pyrrole-3-carboxylic acid?
2,5-dimethyl-1-[2-(oxan-2-yl)ethyl]pyrrole-3-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-[2-(oxan-2-yl)ethyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 114135752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).