3-(3-fluoropropoxy)-4-(1H-imidazole-2-carbonylamino)piperidine-1-carboxylic acid

C13H19FN4O4 — CID 174702499

IUPAC3-(3-fluoropropoxy)-4-(1H-imidazole-2-carbonylamino)piperidine-1-carboxylic acid
SMILESO=C(NC1CCN(C(=O)O)CC1OCCCF)c1ncc[nH]1
InChIInChI=1S/C13H19FN4O4/c14-3-1-7-22-10-8-18(13(20)21)6-2-9(10)17-12(19)11-15-4-5-16-11/h4-5,9-10H,1-3,6-8H2,(H,15,16)(H,17,19)(H,20,21)
InChIKeyNGYAKYVODVKCET-UHFFFAOYSA-N
MW314.32 g/mol
LogP0.64
Rot. Bonds6

About 3-(3-fluoropropoxy)-4-(1H-imidazole-2-carbonylamino)piperidine-1-carboxylic acid

3-(3-fluoropropoxy)-4-(1H-imidazole-2-carbonylamino)piperidine-1-carboxylic acid (PubChem CID 174702499) has the molecular formula C13H19FN4O4 and a molecular weight of 314.32 g/mol. Its IUPAC name is 3-(3-fluoropropoxy)-4-(1H-imidazole-2-carbonylamino)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-fluoropropoxy)-4-(1H-imidazole-2-carbonylamino)piperidine-1-carboxylic acid
PubChem CID174702499
Molecular FormulaC13H19FN4O4
Molecular Weight314.32 g/mol
Exact Mass314.14
IUPAC Name3-(3-fluoropropoxy)-4-(1H-imidazole-2-carbonylamino)piperidine-1-carboxylic acid
SMILESO=C(NC1CCN(C(=O)O)CC1OCCCF)c1ncc[nH]1
InChIInChI=1S/C13H19FN4O4/c14-3-1-7-22-10-8-18(13(20)21)6-2-9(10)17-12(19)11-15-4-5-16-11/h4-5,9-10H,1-3,6-8H2,(H,15,16)(H,17,19)(H,20,21)
InChIKeyNGYAKYVODVKCET-UHFFFAOYSA-N
XLogP0.64
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-(3-fluoropropoxy)-4-(1H-imidazole-2-carbonylamino)piperidine-1-carboxylic acid?
The IUPAC name of 3-(3-fluoropropoxy)-4-(1H-imidazole-2-carbonylamino)piperidine-1-carboxylic acid (CID 174702499) is 3-(3-fluoropropoxy)-4-(1H-imidazole-2-carbonylamino)piperidine-1-carboxylic acid.
What is the SMILES notation for 3-(3-fluoropropoxy)-4-(1H-imidazole-2-carbonylamino)piperidine-1-carboxylic acid?
The canonical SMILES for 3-(3-fluoropropoxy)-4-(1H-imidazole-2-carbonylamino)piperidine-1-carboxylic acid is O=C(NC1CCN(C(=O)O)CC1OCCCF)c1ncc[nH]1.
What is the InChIKey of 3-(3-fluoropropoxy)-4-(1H-imidazole-2-carbonylamino)piperidine-1-carboxylic acid?
The InChIKey is NGYAKYVODVKCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O4/c14-3-1-7-22-10-8-18(13(20)21)6-2-9(10)17-12(19)11-15-4-5-16-11/h4-5,9-10H,1-3,6-8H2,(H,15,16)(H,17,19)(H,20,21).
What are the key properties of 3-(3-fluoropropoxy)-4-(1H-imidazole-2-carbonylamino)piperidine-1-carboxylic acid?
3-(3-fluoropropoxy)-4-(1H-imidazole-2-carbonylamino)piperidine-1-carboxylic acid has a molecular weight of 314.32 g/mol, XLogP of 0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoropropoxy)-4-(1H-imidazole-2-carbonylamino)piperidine-1-carboxylic acid is sourced from PubChem (CID 174702499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).