5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylic acid

C17H21N3O3 — CID 21258343

IUPAC5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2cc(C(C)(C)C)[nH]c2C(=O)O)cc1
InChIInChI=1S/C17H21N3O3/c1-10-5-7-11(8-6-10)18-16(23)19-12-9-13(17(2,3)4)20-14(12)15(21)22/h5-9,20H,1-4H3,(H,21,22)(H2,18,19,23)
InChIKeyVDWXGCLEJJLBOS-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.96
Rot. Bonds3

About 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylic acid

5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylic acid (PubChem CID 21258343) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylic acid
PubChem CID21258343
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2cc(C(C)(C)C)[nH]c2C(=O)O)cc1
InChIInChI=1S/C17H21N3O3/c1-10-5-7-11(8-6-10)18-16(23)19-12-9-13(17(2,3)4)20-14(12)15(21)22/h5-9,20H,1-4H3,(H,21,22)(H2,18,19,23)
InChIKeyVDWXGCLEJJLBOS-UHFFFAOYSA-N
XLogP3.96
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylic acid (CID 21258343) is 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylic acid is Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)[nH]c2C(=O)O)cc1.
What is the InChIKey of 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylic acid?
The InChIKey is VDWXGCLEJJLBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-10-5-7-11(8-6-10)18-16(23)19-12-9-13(17(2,3)4)20-14(12)15(21)22/h5-9,20H,1-4H3,(H,21,22)(H2,18,19,23).
What are the key properties of 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylic acid?
5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 3.96, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 21258343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).