1-[2-(carbamoylamino)-2-oxoethyl]pyrrole-3-carboxylic acid

C8H9N3O4 — CID 79103520

IUPAC1-[2-(carbamoylamino)-2-oxoethyl]pyrrole-3-carboxylic acid
SMILESNC(=O)NC(=O)Cn1ccc(C(=O)O)c1
InChIInChI=1S/C8H9N3O4/c9-8(15)10-6(12)4-11-2-1-5(3-11)7(13)14/h1-3H,4H2,(H,13,14)(H3,9,10,12,15)
InChIKeyHWJZNIVRDMAFKI-UHFFFAOYSA-N
MW211.18 g/mol
LogP-0.62
Rot. Bonds3

About 1-[2-(carbamoylamino)-2-oxoethyl]pyrrole-3-carboxylic acid

1-[2-(carbamoylamino)-2-oxoethyl]pyrrole-3-carboxylic acid (PubChem CID 79103520) has the molecular formula C8H9N3O4 and a molecular weight of 211.18 g/mol. Its IUPAC name is 1-[2-(carbamoylamino)-2-oxoethyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(carbamoylamino)-2-oxoethyl]pyrrole-3-carboxylic acid
PubChem CID79103520
Molecular FormulaC8H9N3O4
Molecular Weight211.18 g/mol
Exact Mass211.06
IUPAC Name1-[2-(carbamoylamino)-2-oxoethyl]pyrrole-3-carboxylic acid
SMILESNC(=O)NC(=O)Cn1ccc(C(=O)O)c1
InChIInChI=1S/C8H9N3O4/c9-8(15)10-6(12)4-11-2-1-5(3-11)7(13)14/h1-3H,4H2,(H,13,14)(H3,9,10,12,15)
InChIKeyHWJZNIVRDMAFKI-UHFFFAOYSA-N
XLogP-0.62
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-1H-pyrrole-3-carboxylic acid
CID 10154054
1-tert-butyl-1H-pyrrole-3-carboxylic acid
CID 50875681
1-(2-aminoethyl)-1H-pyrrole-3-carboxylic acid hydrochloride
CID 170915111
1-(2-fluoroethyl)-1H-pyrrole-3-carboxylic acid
CID 80695902
1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrrole-3-carboxylic acid
CID 166783906
1-[2-(Aminomethyl)-3-fluoroprop-2-enyl]pyrrole-3-carboxylic acid
CID 166783908
1-[(E)-3-fluoro-2-(propylaminomethyl)prop-2-enyl]pyrrole-3-carboxylic acid
CID 166788663
1-[2-Oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]pyrrole-3-carboxylic acid
CID 169730176
1-[2-Oxo-2-(propylamino)ethyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 61632228
1-[2-Oxo-2-(prop-2-enylamino)ethyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 61632371
1-[2-(Butylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 61632378
1-[1-Oxo-1-(prop-2-enylamino)propan-2-yl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 61632472

Frequently Asked Questions

What is the IUPAC name of 1-[2-(carbamoylamino)-2-oxoethyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[2-(carbamoylamino)-2-oxoethyl]pyrrole-3-carboxylic acid (CID 79103520) is 1-[2-(carbamoylamino)-2-oxoethyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(carbamoylamino)-2-oxoethyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[2-(carbamoylamino)-2-oxoethyl]pyrrole-3-carboxylic acid is NC(=O)NC(=O)Cn1ccc(C(=O)O)c1.
What is the InChIKey of 1-[2-(carbamoylamino)-2-oxoethyl]pyrrole-3-carboxylic acid?
The InChIKey is HWJZNIVRDMAFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O4/c9-8(15)10-6(12)4-11-2-1-5(3-11)7(13)14/h1-3H,4H2,(H,13,14)(H3,9,10,12,15).
What are the key properties of 1-[2-(carbamoylamino)-2-oxoethyl]pyrrole-3-carboxylic acid?
1-[2-(carbamoylamino)-2-oxoethyl]pyrrole-3-carboxylic acid has a molecular weight of 211.18 g/mol, XLogP of -0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(carbamoylamino)-2-oxoethyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 79103520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).