4-[(5-fluoro-2-oxo-3H-benzimidazol-1-yl)methyl]piperidine-1-carboxylic acid

C14H16FN3O3 — CID 172832405

IUPAC4-[(5-fluoro-2-oxo-3H-benzimidazol-1-yl)methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Cn2c(=O)[nH]c3cc(F)ccc32)CC1
InChIInChI=1S/C14H16FN3O3/c15-10-1-2-12-11(7-10)16-13(19)18(12)8-9-3-5-17(6-4-9)14(20)21/h1-2,7,9H,3-6,8H2,(H,16,19)(H,20,21)
InChIKeyVRMTXLWJWWLNHM-UHFFFAOYSA-N
MW293.30 g/mol
LogP1.86
Rot. Bonds2

About 4-[(5-fluoro-2-oxo-3H-benzimidazol-1-yl)methyl]piperidine-1-carboxylic acid

4-[(5-fluoro-2-oxo-3H-benzimidazol-1-yl)methyl]piperidine-1-carboxylic acid (PubChem CID 172832405) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is 4-[(5-fluoro-2-oxo-3H-benzimidazol-1-yl)methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5-fluoro-2-oxo-3H-benzimidazol-1-yl)methyl]piperidine-1-carboxylic acid
PubChem CID172832405
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Name4-[(5-fluoro-2-oxo-3H-benzimidazol-1-yl)methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Cn2c(=O)[nH]c3cc(F)ccc32)CC1
InChIInChI=1S/C14H16FN3O3/c15-10-1-2-12-11(7-10)16-13(19)18(12)8-9-3-5-17(6-4-9)14(20)21/h1-2,7,9H,3-6,8H2,(H,16,19)(H,20,21)
InChIKeyVRMTXLWJWWLNHM-UHFFFAOYSA-N
XLogP1.86
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-fluoro-3-(thiolan-3-ylmethyl)-1H-benzimidazol-2-one
CID 117207085
6-fluoro-3-(oxolan-2-ylmethyl)-1H-benzimidazol-2-one
CID 110491161
3-(cyclopropylmethyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43659824
3-[(1-ethylpiperidin-4-yl)methyl]-6-methyl-1H-benzimidazol-2-one
CID 117207118
3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-6-fluoro-1H-benzimidazol-2-one
CID 113195404
5-fluoro-3-[(1-methylpiperidin-3-yl)methyl]-1H-benzimidazol-2-one
CID 117208118
3-(cyclopropylmethyl)-1H-benzimidazol-2-one
CID 57436030
3-[4-(dimethylamino)butyl]-6-fluoro-1H-benzimidazol-2-one
CID 110491197
6-fluoro-3-[[1-(hydroxymethyl)cyclohexyl]methyl]-1H-benzimidazol-2-one
CID 110491242
3-(piperidin-4-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117207111
3-(oxan-4-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82784396
6-fluoro-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 113195390

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2-oxo-3H-benzimidazol-1-yl)methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(5-fluoro-2-oxo-3H-benzimidazol-1-yl)methyl]piperidine-1-carboxylic acid (CID 172832405) is 4-[(5-fluoro-2-oxo-3H-benzimidazol-1-yl)methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(5-fluoro-2-oxo-3H-benzimidazol-1-yl)methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(5-fluoro-2-oxo-3H-benzimidazol-1-yl)methyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(Cn2c(=O)[nH]c3cc(F)ccc32)CC1.
What is the InChIKey of 4-[(5-fluoro-2-oxo-3H-benzimidazol-1-yl)methyl]piperidine-1-carboxylic acid?
The InChIKey is VRMTXLWJWWLNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3/c15-10-1-2-12-11(7-10)16-13(19)18(12)8-9-3-5-17(6-4-9)14(20)21/h1-2,7,9H,3-6,8H2,(H,16,19)(H,20,21).
What are the key properties of 4-[(5-fluoro-2-oxo-3H-benzimidazol-1-yl)methyl]piperidine-1-carboxylic acid?
4-[(5-fluoro-2-oxo-3H-benzimidazol-1-yl)methyl]piperidine-1-carboxylic acid has a molecular weight of 293.30 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2-oxo-3H-benzimidazol-1-yl)methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 172832405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).