2-tert-butyl-2,3-dihydropyrrole-1-carboxylic acid

C9H15NO2 — CID 175419093

IUPAC2-tert-butyl-2,3-dihydropyrrole-1-carboxylic acid
SMILESCC(C)(C)C1CC=CN1C(=O)O
InChIInChI=1S/C9H15NO2/c1-9(2,3)7-5-4-6-10(7)8(11)12/h4,6-7H,5H2,1-3H3,(H,11,12)
InChIKeyQRAQOTAOHIDCSI-UHFFFAOYSA-N
MW169.22 g/mol
LogP2.30
Rot. Bonds

About 2-tert-butyl-2,3-dihydropyrrole-1-carboxylic acid

2-tert-butyl-2,3-dihydropyrrole-1-carboxylic acid (PubChem CID 175419093) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 2-tert-butyl-2,3-dihydropyrrole-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-2,3-dihydropyrrole-1-carboxylic acid
PubChem CID175419093
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name2-tert-butyl-2,3-dihydropyrrole-1-carboxylic acid
SMILESCC(C)(C)C1CC=CN1C(=O)O
InChIInChI=1S/C9H15NO2/c1-9(2,3)7-5-4-6-10(7)8(11)12/h4,6-7H,5H2,1-3H3,(H,11,12)
InChIKeyQRAQOTAOHIDCSI-UHFFFAOYSA-N
XLogP2.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2,3-dihydropyrrole-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-2,3-dihydropyrrole-1-carboxylic acid (CID 175419093) is 2-tert-butyl-2,3-dihydropyrrole-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-2,3-dihydropyrrole-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-2,3-dihydropyrrole-1-carboxylic acid is CC(C)(C)C1CC=CN1C(=O)O.
What is the InChIKey of 2-tert-butyl-2,3-dihydropyrrole-1-carboxylic acid?
The InChIKey is QRAQOTAOHIDCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-9(2,3)7-5-4-6-10(7)8(11)12/h4,6-7H,5H2,1-3H3,(H,11,12).
What are the key properties of 2-tert-butyl-2,3-dihydropyrrole-1-carboxylic acid?
2-tert-butyl-2,3-dihydropyrrole-1-carboxylic acid has a molecular weight of 169.22 g/mol, XLogP of 2.30, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2,3-dihydropyrrole-1-carboxylic acid is sourced from PubChem (CID 175419093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).