4-(3,4-dihydro-2H-pyrrol-5-ylamino)butanoic acid

C8H14N2O2 — CID 2849426

IUPAC4-(3,4-dihydro-2H-pyrrol-5-ylamino)butanoic acid
SMILESO=C(O)CCCNC1=NCCC1
InChIInChI=1S/C8H14N2O2/c11-8(12)4-2-6-10-7-3-1-5-9-7/h1-6H2,(H,9,10)(H,11,12)
InChIKeyQULCKHMPMVBGSB-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.63
Rot. Bonds4

About 4-(3,4-dihydro-2H-pyrrol-5-ylamino)butanoic acid

4-(3,4-dihydro-2H-pyrrol-5-ylamino)butanoic acid (PubChem CID 2849426) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-pyrrol-5-ylamino)butanoic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-pyrrol-5-ylamino)butanoic acid
PubChem CID2849426
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name4-(3,4-dihydro-2H-pyrrol-5-ylamino)butanoic acid
SMILESO=C(O)CCCNC1=NCCC1
InChIInChI=1S/C8H14N2O2/c11-8(12)4-2-6-10-7-3-1-5-9-7/h1-6H2,(H,9,10)(H,11,12)
InChIKeyQULCKHMPMVBGSB-UHFFFAOYSA-N
XLogP0.63
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-pyrrol-5-ylamino)butanoic acid?
The IUPAC name of 4-(3,4-dihydro-2H-pyrrol-5-ylamino)butanoic acid (CID 2849426) is 4-(3,4-dihydro-2H-pyrrol-5-ylamino)butanoic acid.
What is the SMILES notation for 4-(3,4-dihydro-2H-pyrrol-5-ylamino)butanoic acid?
The canonical SMILES for 4-(3,4-dihydro-2H-pyrrol-5-ylamino)butanoic acid is O=C(O)CCCNC1=NCCC1.
What is the InChIKey of 4-(3,4-dihydro-2H-pyrrol-5-ylamino)butanoic acid?
The InChIKey is QULCKHMPMVBGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c11-8(12)4-2-6-10-7-3-1-5-9-7/h1-6H2,(H,9,10)(H,11,12).
What are the key properties of 4-(3,4-dihydro-2H-pyrrol-5-ylamino)butanoic acid?
4-(3,4-dihydro-2H-pyrrol-5-ylamino)butanoic acid has a molecular weight of 170.21 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-pyrrol-5-ylamino)butanoic acid is sourced from PubChem (CID 2849426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).