1-(benzylcarbamoylamino)pyrrole-2-carboxylic acid

C13H13N3O3 — CID 118085107

IUPAC1-(benzylcarbamoylamino)pyrrole-2-carboxylic acid
SMILESO=C(NCc1ccccc1)Nn1cccc1C(=O)O
InChIInChI=1S/C13H13N3O3/c17-12(18)11-7-4-8-16(11)15-13(19)14-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,17,18)(H2,14,15,19)
InChIKeyWVYUWDMHDVNTRQ-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.64
Rot. Bonds4

About 1-(benzylcarbamoylamino)pyrrole-2-carboxylic acid

1-(benzylcarbamoylamino)pyrrole-2-carboxylic acid (PubChem CID 118085107) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 1-(benzylcarbamoylamino)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(benzylcarbamoylamino)pyrrole-2-carboxylic acid
PubChem CID118085107
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name1-(benzylcarbamoylamino)pyrrole-2-carboxylic acid
SMILESO=C(NCc1ccccc1)Nn1cccc1C(=O)O
InChIInChI=1S/C13H13N3O3/c17-12(18)11-7-4-8-16(11)15-13(19)14-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,17,18)(H2,14,15,19)
InChIKeyWVYUWDMHDVNTRQ-UHFFFAOYSA-N
XLogP1.64
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 10443184
4-[(benzylcarbamoylamino)methyl]benzoic acid
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CID 91271195
1-benzyl-3-methylurea;ethane
CID 90763782
N-benzyl-2-[(Z)-1,2-diphenylethenyl]pyrrole-1-carboxamide
CID 134952525
N-(benzylcarbamoyl)-2,2,2-trifluoroacetamide
CID 71671968
1-benzyl-3-(2-hydroxypropyl)urea
CID 103604143
1-benzyl-3-[(2R)-2-(dimethylamino)-2-phenylethyl]urea
CID 32838068
1-benzyl-3-[(1R)-2-(benzylamino)-1-phenylethyl]urea
CID 166761787
1-benzyl-3-butan-2-ylurea
CID 10512480

Frequently Asked Questions

What is the IUPAC name of 1-(benzylcarbamoylamino)pyrrole-2-carboxylic acid?
The IUPAC name of 1-(benzylcarbamoylamino)pyrrole-2-carboxylic acid (CID 118085107) is 1-(benzylcarbamoylamino)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(benzylcarbamoylamino)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-(benzylcarbamoylamino)pyrrole-2-carboxylic acid is O=C(NCc1ccccc1)Nn1cccc1C(=O)O.
What is the InChIKey of 1-(benzylcarbamoylamino)pyrrole-2-carboxylic acid?
The InChIKey is WVYUWDMHDVNTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c17-12(18)11-7-4-8-16(11)15-13(19)14-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,17,18)(H2,14,15,19).
What are the key properties of 1-(benzylcarbamoylamino)pyrrole-2-carboxylic acid?
1-(benzylcarbamoylamino)pyrrole-2-carboxylic acid has a molecular weight of 259.27 g/mol, XLogP of 1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylcarbamoylamino)pyrrole-2-carboxylic acid is sourced from PubChem (CID 118085107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).