5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1H-pyrrole-2-carboxylic acid

C12H17NO4 — CID 141214827

IUPAC5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1H-pyrrole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CCc1ccc(C(=O)O)[nH]1
InChIInChI=1S/C12H17NO4/c1-12(2,3)17-10(14)7-5-8-4-6-9(13-8)11(15)16/h4,6,13H,5,7H2,1-3H3,(H,15,16)
InChIKeyDOOWPJIMJDQWSP-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.99
Rot. Bonds4

About 5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1H-pyrrole-2-carboxylic acid

5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 141214827) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1H-pyrrole-2-carboxylic acid
PubChem CID141214827
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1H-pyrrole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CCc1ccc(C(=O)O)[nH]1
InChIInChI=1S/C12H17NO4/c1-12(2,3)17-10(14)7-5-8-4-6-9(13-8)11(15)16/h4,6,13H,5,7H2,1-3H3,(H,15,16)
InChIKeyDOOWPJIMJDQWSP-UHFFFAOYSA-N
XLogP1.99
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1H-pyrrole-2-carboxylic acid
CID 69299589
2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 156541512
2,6-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 164898756
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
tert-butyl 3-(5-bromo-2-pyridinyl)propanoate
CID 134284473
1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrole-2-carboxylic acid
CID 169049364
tert-butyl 3-(furan-2-yl)propanoate
CID 63897010
3-(2-bromophenyl)propanoic acid;tert-butyl 3-(2-bromophenyl)propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane
CID 167558642
tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573
tert-butyl 3-[4-(4-methylpent-3-enyl)phenyl]propanoate
CID 57288346
tert-butyl 3-(3-methylthiophen-2-yl)propanoate
CID 174335358

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1H-pyrrole-2-carboxylic acid (CID 141214827) is 5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1H-pyrrole-2-carboxylic acid is CC(C)(C)OC(=O)CCc1ccc(C(=O)O)[nH]1.
What is the InChIKey of 5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is DOOWPJIMJDQWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-12(2,3)17-10(14)7-5-8-4-6-9(13-8)11(15)16/h4,6,13H,5,7H2,1-3H3,(H,15,16).
What are the key properties of 5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1H-pyrrole-2-carboxylic acid?
5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 141214827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).