2-[4-(carboxymethyl)-1H-pyrrol-3-yl]acetic acid

C8H9NO4 — CID 14358081

IUPAC2-[4-(carboxymethyl)-1H-pyrrol-3-yl]acetic acid
SMILESO=C(O)Cc1c[nH]cc1CC(=O)O
InChIInChI=1S/C8H9NO4/c10-7(11)1-5-3-9-4-6(5)2-8(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)
InChIKeyWFBMWHREVYWCRB-UHFFFAOYSA-N
MW183.16 g/mol
LogP0.27
Rot. Bonds4

About 2-[4-(carboxymethyl)-1H-pyrrol-3-yl]acetic acid

2-[4-(carboxymethyl)-1H-pyrrol-3-yl]acetic acid (PubChem CID 14358081) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-1H-pyrrol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-1H-pyrrol-3-yl]acetic acid
PubChem CID14358081
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name2-[4-(carboxymethyl)-1H-pyrrol-3-yl]acetic acid
SMILESO=C(O)Cc1c[nH]cc1CC(=O)O
InChIInChI=1S/C8H9NO4/c10-7(11)1-5-3-9-4-6(5)2-8(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)
InChIKeyWFBMWHREVYWCRB-UHFFFAOYSA-N
XLogP0.27
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-1H-pyrrol-3-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-1H-pyrrol-3-yl]acetic acid (CID 14358081) is 2-[4-(carboxymethyl)-1H-pyrrol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-1H-pyrrol-3-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-1H-pyrrol-3-yl]acetic acid is O=C(O)Cc1c[nH]cc1CC(=O)O.
What is the InChIKey of 2-[4-(carboxymethyl)-1H-pyrrol-3-yl]acetic acid?
The InChIKey is WFBMWHREVYWCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c10-7(11)1-5-3-9-4-6(5)2-8(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13).
What are the key properties of 2-[4-(carboxymethyl)-1H-pyrrol-3-yl]acetic acid?
2-[4-(carboxymethyl)-1H-pyrrol-3-yl]acetic acid has a molecular weight of 183.16 g/mol, XLogP of 0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-1H-pyrrol-3-yl]acetic acid is sourced from PubChem (CID 14358081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).