(5S)-5-tert-butyl-5-carbamoyl-2H-pyrrole-1-carboxylic acid

C10H16N2O3 — CID 66879516

IUPAC(5S)-5-tert-butyl-5-carbamoyl-2H-pyrrole-1-carboxylic acid
SMILESCC(C)(C)[C@]1(C(N)=O)C=CCN1C(=O)O
InChIInChI=1S/C10H16N2O3/c1-9(2,3)10(7(11)13)5-4-6-12(10)8(14)15/h4-5H,6H2,1-3H3,(H2,11,13)(H,14,15)/t10-/m1/s1
InChIKeyLFTDALUELHEUEP-SNVBAGLBSA-N
MW212.25 g/mol
LogP0.81
Rot. Bonds1

About (5S)-5-tert-butyl-5-carbamoyl-2H-pyrrole-1-carboxylic acid

(5S)-5-tert-butyl-5-carbamoyl-2H-pyrrole-1-carboxylic acid (PubChem CID 66879516) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is (5S)-5-tert-butyl-5-carbamoyl-2H-pyrrole-1-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-tert-butyl-5-carbamoyl-2H-pyrrole-1-carboxylic acid
PubChem CID66879516
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name(5S)-5-tert-butyl-5-carbamoyl-2H-pyrrole-1-carboxylic acid
SMILESCC(C)(C)[C@]1(C(N)=O)C=CCN1C(=O)O
InChIInChI=1S/C10H16N2O3/c1-9(2,3)10(7(11)13)5-4-6-12(10)8(14)15/h4-5H,6H2,1-3H3,(H2,11,13)(H,14,15)/t10-/m1/s1
InChIKeyLFTDALUELHEUEP-SNVBAGLBSA-N
XLogP0.81
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-tert-butyl-5-carbamoyl-2H-pyrrole-1-carboxylic acid?
The IUPAC name of (5S)-5-tert-butyl-5-carbamoyl-2H-pyrrole-1-carboxylic acid (CID 66879516) is (5S)-5-tert-butyl-5-carbamoyl-2H-pyrrole-1-carboxylic acid.
What is the SMILES notation for (5S)-5-tert-butyl-5-carbamoyl-2H-pyrrole-1-carboxylic acid?
The canonical SMILES for (5S)-5-tert-butyl-5-carbamoyl-2H-pyrrole-1-carboxylic acid is CC(C)(C)[C@]1(C(N)=O)C=CCN1C(=O)O.
What is the InChIKey of (5S)-5-tert-butyl-5-carbamoyl-2H-pyrrole-1-carboxylic acid?
The InChIKey is LFTDALUELHEUEP-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-9(2,3)10(7(11)13)5-4-6-12(10)8(14)15/h4-5H,6H2,1-3H3,(H2,11,13)(H,14,15)/t10-/m1/s1.
What are the key properties of (5S)-5-tert-butyl-5-carbamoyl-2H-pyrrole-1-carboxylic acid?
(5S)-5-tert-butyl-5-carbamoyl-2H-pyrrole-1-carboxylic acid has a molecular weight of 212.25 g/mol, XLogP of 0.81, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-tert-butyl-5-carbamoyl-2H-pyrrole-1-carboxylic acid is sourced from PubChem (CID 66879516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).