4-[(dimethylcarbamoylamino)methyl]-1H-pyrrole-2-carboxylic acid

C9H13N3O3 — CID 84678256

IUPAC4-[(dimethylcarbamoylamino)methyl]-1H-pyrrole-2-carboxylic acid
SMILESCN(C)C(=O)NCc1c[nH]c(C(=O)O)c1
InChIInChI=1S/C9H13N3O3/c1-12(2)9(15)11-5-6-3-7(8(13)14)10-4-6/h3-4,10H,5H2,1-2H3,(H,11,15)(H,13,14)
InChIKeyPNDYBAFZNKQTFJ-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.48
Rot. Bonds3

About 4-[(dimethylcarbamoylamino)methyl]-1H-pyrrole-2-carboxylic acid

4-[(dimethylcarbamoylamino)methyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 84678256) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 4-[(dimethylcarbamoylamino)methyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(dimethylcarbamoylamino)methyl]-1H-pyrrole-2-carboxylic acid
PubChem CID84678256
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name4-[(dimethylcarbamoylamino)methyl]-1H-pyrrole-2-carboxylic acid
SMILESCN(C)C(=O)NCc1c[nH]c(C(=O)O)c1
InChIInChI=1S/C9H13N3O3/c1-12(2)9(15)11-5-6-3-7(8(13)14)10-4-6/h3-4,10H,5H2,1-2H3,(H,11,15)(H,13,14)
InChIKeyPNDYBAFZNKQTFJ-UHFFFAOYSA-N
XLogP0.48
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(propanoylamino)methyl]-1H-pyrrole-2-carboxylic acid
CID 84666749
4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylic acid
CID 66955018
4-ethyl-1H-pyrrole-2-carboxylic acid
CID 84648388
4-(anilinomethyl)-1H-pyrrole-2-carboxylic acid
CID 57435161
4-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-1H-pyrrole-2-carboxamide
CID 83120766
4-(cyanomethyl)-1H-pyrrole-2-carboxylic acid
CID 66954922
4-tridecyl-1H-pyrrole-2-carboxylic acid
CID 146156848
3-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,1-dimethylurea
CID 105357649
3-[(3-aminophenyl)methyl]-1,1-dimethylurea
CID 79153723
4-(phenoxymethyl)-1H-pyrrole-2-carboxylic acid
CID 105470718
3-[(4-carbamothioylphenyl)methyl]-1,1-dimethylurea
CID 79154856
4-(cyclopropylmethyl)-1H-pyrrole-2-carboxylic acid
CID 84717034

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylcarbamoylamino)methyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[(dimethylcarbamoylamino)methyl]-1H-pyrrole-2-carboxylic acid (CID 84678256) is 4-[(dimethylcarbamoylamino)methyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(dimethylcarbamoylamino)methyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(dimethylcarbamoylamino)methyl]-1H-pyrrole-2-carboxylic acid is CN(C)C(=O)NCc1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-[(dimethylcarbamoylamino)methyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is PNDYBAFZNKQTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-12(2)9(15)11-5-6-3-7(8(13)14)10-4-6/h3-4,10H,5H2,1-2H3,(H,11,15)(H,13,14).
What are the key properties of 4-[(dimethylcarbamoylamino)methyl]-1H-pyrrole-2-carboxylic acid?
4-[(dimethylcarbamoylamino)methyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 211.22 g/mol, XLogP of 0.48, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylcarbamoylamino)methyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 84678256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).