2-(2,5-dihydropyrrol-1-yl)-3-methylpentanoic acid

C10H17NO2 — CID 64681872

IUPAC2-(2,5-dihydropyrrol-1-yl)-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)N1CC=CC1
InChIInChI=1S/C10H17NO2/c1-3-8(2)9(10(12)13)11-6-4-5-7-11/h4-5,8-9H,3,6-7H2,1-2H3,(H,12,13)
InChIKeyDKYGCIIGNNBNGY-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.36
Rot. Bonds4

About 2-(2,5-dihydropyrrol-1-yl)-3-methylpentanoic acid

2-(2,5-dihydropyrrol-1-yl)-3-methylpentanoic acid (PubChem CID 64681872) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 2-(2,5-dihydropyrrol-1-yl)-3-methylpentanoic acid.

Molecular Properties

Compound Name2-(2,5-dihydropyrrol-1-yl)-3-methylpentanoic acid
PubChem CID64681872
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name2-(2,5-dihydropyrrol-1-yl)-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)N1CC=CC1
InChIInChI=1S/C10H17NO2/c1-3-8(2)9(10(12)13)11-6-4-5-7-11/h4-5,8-9H,3,6-7H2,1-2H3,(H,12,13)
InChIKeyDKYGCIIGNNBNGY-UHFFFAOYSA-N
XLogP1.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoic acid
CID 64681029
3-methyl-2-pyrrolidin-1-ylpentanoic acid
CID 23008915
3-methyl-2-(3-methylazetidin-1-yl)pentanoic acid
CID 79687657
3-methyl-2-(4-methylpiperazin-1-yl)pentanoic acid
CID 65420109
3-methyl-2-morpholin-4-ylpentanoic acid
CID 61319548
2-(2-azaspiro[3.5]nonan-2-yl)-3-methylpentanoic acid
CID 79687344
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methylpentanoic acid
CID 16793107
2-(3,6-dihydro-2H-pyridin-1-yl)butanoic acid
CID 82364065
(3S)-2-[2-[(2S)-1-carboxy-2-methylbutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3-methylpentanoic acid
CID 122368381
(2S)-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-3-methylpentanoic acid
CID 104921445
2-(3,5-dioxo-1,2,4-triazolidin-4-yl)-3-methylpentanoic acid
CID 107409400
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 774771

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydropyrrol-1-yl)-3-methylpentanoic acid?
The IUPAC name of 2-(2,5-dihydropyrrol-1-yl)-3-methylpentanoic acid (CID 64681872) is 2-(2,5-dihydropyrrol-1-yl)-3-methylpentanoic acid.
What is the SMILES notation for 2-(2,5-dihydropyrrol-1-yl)-3-methylpentanoic acid?
The canonical SMILES for 2-(2,5-dihydropyrrol-1-yl)-3-methylpentanoic acid is CCC(C)C(C(=O)O)N1CC=CC1.
What is the InChIKey of 2-(2,5-dihydropyrrol-1-yl)-3-methylpentanoic acid?
The InChIKey is DKYGCIIGNNBNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-3-8(2)9(10(12)13)11-6-4-5-7-11/h4-5,8-9H,3,6-7H2,1-2H3,(H,12,13).
What are the key properties of 2-(2,5-dihydropyrrol-1-yl)-3-methylpentanoic acid?
2-(2,5-dihydropyrrol-1-yl)-3-methylpentanoic acid has a molecular weight of 183.25 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydropyrrol-1-yl)-3-methylpentanoic acid is sourced from PubChem (CID 64681872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).