2-(pyrrol-1-ylamino)butanoic acid

C8H12N2O2 — CID 69472808

IUPAC2-(pyrrol-1-ylamino)butanoic acid
SMILESCCC(Nn1cccc1)C(=O)O
InChIInChI=1S/C8H12N2O2/c1-2-7(8(11)12)9-10-5-3-4-6-10/h3-7,9H,2H2,1H3,(H,11,12)
InChIKeyPWYWSMSPOOPKED-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.89
Rot. Bonds4

About 2-(pyrrol-1-ylamino)butanoic acid

2-(pyrrol-1-ylamino)butanoic acid (PubChem CID 69472808) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-(pyrrol-1-ylamino)butanoic acid.

Molecular Properties

Compound Name2-(pyrrol-1-ylamino)butanoic acid
PubChem CID69472808
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name2-(pyrrol-1-ylamino)butanoic acid
SMILESCCC(Nn1cccc1)C(=O)O
InChIInChI=1S/C8H12N2O2/c1-2-7(8(11)12)9-10-5-3-4-6-10/h3-7,9H,2H2,1H3,(H,11,12)
InChIKeyPWYWSMSPOOPKED-UHFFFAOYSA-N
XLogP0.89
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(pyrrol-1-ylamino)butanoic acid?
The IUPAC name of 2-(pyrrol-1-ylamino)butanoic acid (CID 69472808) is 2-(pyrrol-1-ylamino)butanoic acid.
What is the SMILES notation for 2-(pyrrol-1-ylamino)butanoic acid?
The canonical SMILES for 2-(pyrrol-1-ylamino)butanoic acid is CCC(Nn1cccc1)C(=O)O.
What is the InChIKey of 2-(pyrrol-1-ylamino)butanoic acid?
The InChIKey is PWYWSMSPOOPKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-2-7(8(11)12)9-10-5-3-4-6-10/h3-7,9H,2H2,1H3,(H,11,12).
What are the key properties of 2-(pyrrol-1-ylamino)butanoic acid?
2-(pyrrol-1-ylamino)butanoic acid has a molecular weight of 168.20 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrol-1-ylamino)butanoic acid is sourced from PubChem (CID 69472808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).