1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid

C11H16N2O4 — CID 2735636

IUPAC1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid
SMILESCn1cc(NC(=O)OC(C)(C)C)cc1C(=O)O
InChIInChI=1S/C11H16N2O4/c1-11(2,3)17-10(16)12-7-5-8(9(14)15)13(4)6-7/h5-6H,1-4H3,(H,12,16)(H,14,15)
InChIKeyGOLAEMFBWAIGRX-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.07
Rot. Bonds2

About 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid

1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid (PubChem CID 2735636) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid
PubChem CID2735636
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid
SMILESCn1cc(NC(=O)OC(C)(C)C)cc1C(=O)O
InChIInChI=1S/C11H16N2O4/c1-11(2,3)17-10(16)12-7-5-8(9(14)15)13(4)6-7/h5-6H,1-4H3,(H,12,16)(H,14,15)
InChIKeyGOLAEMFBWAIGRX-UHFFFAOYSA-N
XLogP2.07
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid (CID 2735636) is 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid is Cn1cc(NC(=O)OC(C)(C)C)cc1C(=O)O.
What is the InChIKey of 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid?
The InChIKey is GOLAEMFBWAIGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-11(2,3)17-10(16)12-7-5-8(9(14)15)13(4)6-7/h5-6H,1-4H3,(H,12,16)(H,14,15).
What are the key properties of 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid?
1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid has a molecular weight of 240.26 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid is sourced from PubChem (CID 2735636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).