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

C13H18F2N4O4 — CID 174689541

IUPAC3-(2,2-difluoropropoxy)-4-(1H-imidazole-2-carbonylamino)piperidine-1-carboxylic acid
SMILESCC(F)(F)COC1CN(C(=O)O)CCC1NC(=O)c1ncc[nH]1
InChIInChI=1S/C13H18F2N4O4/c1-13(14,15)7-23-9-6-19(12(21)22)5-2-8(9)18-11(20)10-16-3-4-17-10/h3-4,8-9H,2,5-7H2,1H3,(H,16,17)(H,18,20)(H,21,22)
InChIKeyREEIRIPVIFHQMH-UHFFFAOYSA-N
MW332.31 g/mol
LogP0.93
Rot. Bonds5

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

3-(2,2-difluoropropoxy)-4-(1H-imidazole-2-carbonylamino)piperidine-1-carboxylic acid (PubChem CID 174689541) has the molecular formula C13H18F2N4O4 and a molecular weight of 332.31 g/mol. Its IUPAC name is 3-(2,2-difluoropropoxy)-4-(1H-imidazole-2-carbonylamino)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-difluoropropoxy)-4-(1H-imidazole-2-carbonylamino)piperidine-1-carboxylic acid
PubChem CID174689541
Molecular FormulaC13H18F2N4O4
Molecular Weight332.31 g/mol
Exact Mass332.13
IUPAC Name3-(2,2-difluoropropoxy)-4-(1H-imidazole-2-carbonylamino)piperidine-1-carboxylic acid
SMILESCC(F)(F)COC1CN(C(=O)O)CCC1NC(=O)c1ncc[nH]1
InChIInChI=1S/C13H18F2N4O4/c1-13(14,15)7-23-9-6-19(12(21)22)5-2-8(9)18-11(20)10-16-3-4-17-10/h3-4,8-9H,2,5-7H2,1H3,(H,16,17)(H,18,20)(H,21,22)
InChIKeyREEIRIPVIFHQMH-UHFFFAOYSA-N
XLogP0.93
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoropropoxy)-4-(1H-imidazole-2-carbonylamino)piperidine-1-carboxylic acid?
The IUPAC name of 3-(2,2-difluoropropoxy)-4-(1H-imidazole-2-carbonylamino)piperidine-1-carboxylic acid (CID 174689541) is 3-(2,2-difluoropropoxy)-4-(1H-imidazole-2-carbonylamino)piperidine-1-carboxylic acid.
What is the SMILES notation for 3-(2,2-difluoropropoxy)-4-(1H-imidazole-2-carbonylamino)piperidine-1-carboxylic acid?
The canonical SMILES for 3-(2,2-difluoropropoxy)-4-(1H-imidazole-2-carbonylamino)piperidine-1-carboxylic acid is CC(F)(F)COC1CN(C(=O)O)CCC1NC(=O)c1ncc[nH]1.
What is the InChIKey of 3-(2,2-difluoropropoxy)-4-(1H-imidazole-2-carbonylamino)piperidine-1-carboxylic acid?
The InChIKey is REEIRIPVIFHQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N4O4/c1-13(14,15)7-23-9-6-19(12(21)22)5-2-8(9)18-11(20)10-16-3-4-17-10/h3-4,8-9H,2,5-7H2,1H3,(H,16,17)(H,18,20)(H,21,22).
What are the key properties of 3-(2,2-difluoropropoxy)-4-(1H-imidazole-2-carbonylamino)piperidine-1-carboxylic acid?
3-(2,2-difluoropropoxy)-4-(1H-imidazole-2-carbonylamino)piperidine-1-carboxylic acid has a molecular weight of 332.31 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoropropoxy)-4-(1H-imidazole-2-carbonylamino)piperidine-1-carboxylic acid is sourced from PubChem (CID 174689541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).