6-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid

C18H22FN3O5 — CID 59846683

IUPAC6-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(n2c(=O)[nH]c3cc(C(=O)O)c(F)cc32)CC1
InChIInChI=1S/C18H22FN3O5/c1-18(2,3)27-17(26)21-6-4-10(5-7-21)22-14-9-12(19)11(15(23)24)8-13(14)20-16(22)25/h8-10H,4-7H2,1-3H3,(H,20,25)(H,23,24)
InChIKeySCGFMJCJQRVSRX-UHFFFAOYSA-N
MW379.39 g/mol
LogP2.74
Rot. Bonds2

About 6-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid

6-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid (PubChem CID 59846683) has the molecular formula C18H22FN3O5 and a molecular weight of 379.39 g/mol. Its IUPAC name is 6-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid
PubChem CID59846683
Molecular FormulaC18H22FN3O5
Molecular Weight379.39 g/mol
Exact Mass379.15
IUPAC Name6-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(n2c(=O)[nH]c3cc(C(=O)O)c(F)cc32)CC1
InChIInChI=1S/C18H22FN3O5/c1-18(2,3)27-17(26)21-6-4-10(5-7-21)22-14-9-12(19)11(15(23)24)8-13(14)20-16(22)25/h8-10H,4-7H2,1-3H3,(H,20,25)(H,23,24)
InChIKeySCGFMJCJQRVSRX-UHFFFAOYSA-N
XLogP2.74
TPSA104.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-(5-chloro-6-methoxy-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59850206
tert-butyl 4-(5-cyano-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 18509724
tert-butyl 3-(6-bromo-5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 155348177
tert-butyl 4-(6-hydroxy-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate
CID 91537808
tert-butyl (3R)-3-(5-bromo-2-oxo-3H-benzimidazol-1-yl)pyrrolidine-1-carboxylate
CID 72942826
1-[1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 69047290
2-methylpropyl 4-(5-fluoro-6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 69128386
tert-butyl 4-(5-chloro-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 87278624
2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171905716
tert-butyl 4-[6-(1-methylpyrrolidin-3-yl)oxy-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]piperidine-1-carboxylate
CID 172563953
3-cyclopropyl-5,6-difluoro-1H-benzimidazol-2-one
CID 66693552
tert-butyl 4-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate
CID 90358944

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 6-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid (CID 59846683) is 6-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 6-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 6-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid is CC(C)(C)OC(=O)N1CCC(n2c(=O)[nH]c3cc(C(=O)O)c(F)cc32)CC1.
What is the InChIKey of 6-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid?
The InChIKey is SCGFMJCJQRVSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O5/c1-18(2,3)27-17(26)21-6-4-10(5-7-21)22-14-9-12(19)11(15(23)24)8-13(14)20-16(22)25/h8-10H,4-7H2,1-3H3,(H,20,25)(H,23,24).
What are the key properties of 6-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid?
6-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid has a molecular weight of 379.39 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 59846683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).