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

C12H17NO4 — CID 169049364

IUPAC1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CCn1cccc1C(=O)O
InChIInChI=1S/C12H17NO4/c1-12(2,3)17-10(14)6-8-13-7-4-5-9(13)11(15)16/h4-5,7H,6,8H2,1-3H3,(H,15,16)
InChIKeyKCVUXKPUJFRPJC-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.92
Rot. Bonds4

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

1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrole-2-carboxylic acid (PubChem CID 169049364) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrole-2-carboxylic acid
PubChem CID169049364
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CCn1cccc1C(=O)O
InChIInChI=1S/C12H17NO4/c1-12(2,3)17-10(14)6-8-13-7-4-5-9(13)11(15)16/h4-5,7H,6,8H2,1-3H3,(H,15,16)
InChIKeyKCVUXKPUJFRPJC-UHFFFAOYSA-N
XLogP1.92
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-decylpyrrole-2-carboxylic acid
CID 79103270
tert-butyl 3-(4-oxo-1-pyridinyl)propanoate
CID 116662692
tert-butyl 3-(7-chloroindol-1-yl)propanoate
CID 103474201
tert-butyl 3-(4-methoxyindol-1-yl)propanoate
CID 116662779
tert-butyl 3-(3-bromoindol-1-yl)propanoate
CID 116662687
1-(3-phenoxypropyl)pyrrole-2-carboxylic acid
CID 62381154
1-(2-phenylmethoxyethyl)pyrrole-2-carboxylic acid
CID 137425559
tert-butyl 3-(3-ethyl-2,6-dioxopyrimidin-1-yl)propanoate
CID 116662713
tert-butyl 3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoate
CID 170962043
tert-butyl 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)propanoate
CID 10889691
tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573
methyl 1-(2-hydroxyethyl)pyrrole-2-carboxylate
CID 83827100

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrole-2-carboxylic acid (CID 169049364) is 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrole-2-carboxylic acid is CC(C)(C)OC(=O)CCn1cccc1C(=O)O.
What is the InChIKey of 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrole-2-carboxylic acid?
The InChIKey is KCVUXKPUJFRPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-12(2,3)17-10(14)6-8-13-7-4-5-9(13)11(15)16/h4-5,7H,6,8H2,1-3H3,(H,15,16).
What are the key properties of 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrole-2-carboxylic acid?
1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrole-2-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 169049364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).