tert-butyl 2-[5-(4-ethoxycarbonylpiperidin-1-yl)-2-fluorophenyl]-5-methoxy-1,3-dihydrobenzimidazole-2-carboxylate

C27H34FN3O5 — CID 67127806

IUPACtert-butyl 2-[5-(4-ethoxycarbonylpiperidin-1-yl)-2-fluorophenyl]-5-methoxy-1,3-dihydrobenzimidazole-2-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(F)c(C3(C(=O)OC(C)(C)C)Nc4ccc(OC)cc4N3)c2)CC1
InChIInChI=1S/C27H34FN3O5/c1-6-35-24(32)17-11-13-31(14-12-17)18-7-9-21(28)20(15-18)27(25(33)36-26(2,3)4)29-22-10-8-19(34-5)16-23(22)30-27/h7-10,15-17,29-30H,6,11-14H2,1-5H3
InChIKeyNRQSFXNOMMXZQB-UHFFFAOYSA-N
MW499.58 g/mol
LogP4.65
Rot. Bonds6

About tert-butyl 2-[5-(4-ethoxycarbonylpiperidin-1-yl)-2-fluorophenyl]-5-methoxy-1,3-dihydrobenzimidazole-2-carboxylate

tert-butyl 2-[5-(4-ethoxycarbonylpiperidin-1-yl)-2-fluorophenyl]-5-methoxy-1,3-dihydrobenzimidazole-2-carboxylate (PubChem CID 67127806) has the molecular formula C27H34FN3O5 and a molecular weight of 499.58 g/mol. Its IUPAC name is tert-butyl 2-[5-(4-ethoxycarbonylpiperidin-1-yl)-2-fluorophenyl]-5-methoxy-1,3-dihydrobenzimidazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-(4-ethoxycarbonylpiperidin-1-yl)-2-fluorophenyl]-5-methoxy-1,3-dihydrobenzimidazole-2-carboxylate
PubChem CID67127806
Molecular FormulaC27H34FN3O5
Molecular Weight499.58 g/mol
Exact Mass499.25
IUPAC Nametert-butyl 2-[5-(4-ethoxycarbonylpiperidin-1-yl)-2-fluorophenyl]-5-methoxy-1,3-dihydrobenzimidazole-2-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(F)c(C3(C(=O)OC(C)(C)C)Nc4ccc(OC)cc4N3)c2)CC1
InChIInChI=1S/C27H34FN3O5/c1-6-35-24(32)17-11-13-31(14-12-17)18-7-9-21(28)20(15-18)27(25(33)36-26(2,3)4)29-22-10-8-19(34-5)16-23(22)30-27/h7-10,15-17,29-30H,6,11-14H2,1-5H3
InChIKeyNRQSFXNOMMXZQB-UHFFFAOYSA-N
XLogP4.65
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze tert-butyl 2-[5-(4-ethoxycarbonylpiperidin-1-yl)-2-fluorophenyl]-5-methoxy-1,3-dihydrobenzimidazole-2-carboxylate with MolForge

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Related Compounds

ethyl 1-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]piperidine-4-carboxylate
CID 59493152
ethyl 1-(6-methoxyquinolin-2-yl)piperidine-4-carboxylate
CID 141431671
ethyl 1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-4-carboxylate
CID 121443369
ethyl 1-(3-ethyl-4-fluoro-2-methylphenyl)piperidine-4-carboxylate
CID 143566802
2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid
CID 46325310
methyl 1-(4-fluoro-3-methylphenyl)piperidine-4-carboxylate
CID 59023366
ethyl 1-(3-aminophenyl)piperidine-4-carboxylate
CID 22060555
ethyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 83981205
ethane;methyl 1-(3,4-difluorophenyl)piperidine-4-carboxylate
CID 144968521
2-O-tert-butyl 1-O-ethyl 6-methoxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 118622757
tert-butyl 1-(4-hydroxyphenyl)piperidine-4-carboxylate
CID 69482474
ethyl 1-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130187320

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(4-ethoxycarbonylpiperidin-1-yl)-2-fluorophenyl]-5-methoxy-1,3-dihydrobenzimidazole-2-carboxylate?
The IUPAC name of tert-butyl 2-[5-(4-ethoxycarbonylpiperidin-1-yl)-2-fluorophenyl]-5-methoxy-1,3-dihydrobenzimidazole-2-carboxylate (CID 67127806) is tert-butyl 2-[5-(4-ethoxycarbonylpiperidin-1-yl)-2-fluorophenyl]-5-methoxy-1,3-dihydrobenzimidazole-2-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-(4-ethoxycarbonylpiperidin-1-yl)-2-fluorophenyl]-5-methoxy-1,3-dihydrobenzimidazole-2-carboxylate?
The canonical SMILES for tert-butyl 2-[5-(4-ethoxycarbonylpiperidin-1-yl)-2-fluorophenyl]-5-methoxy-1,3-dihydrobenzimidazole-2-carboxylate is CCOC(=O)C1CCN(c2ccc(F)c(C3(C(=O)OC(C)(C)C)Nc4ccc(OC)cc4N3)c2)CC1.
What is the InChIKey of tert-butyl 2-[5-(4-ethoxycarbonylpiperidin-1-yl)-2-fluorophenyl]-5-methoxy-1,3-dihydrobenzimidazole-2-carboxylate?
The InChIKey is NRQSFXNOMMXZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O5/c1-6-35-24(32)17-11-13-31(14-12-17)18-7-9-21(28)20(15-18)27(25(33)36-26(2,3)4)29-22-10-8-19(34-5)16-23(22)30-27/h7-10,15-17,29-30H,6,11-14H2,1-5H3.
What are the key properties of tert-butyl 2-[5-(4-ethoxycarbonylpiperidin-1-yl)-2-fluorophenyl]-5-methoxy-1,3-dihydrobenzimidazole-2-carboxylate?
tert-butyl 2-[5-(4-ethoxycarbonylpiperidin-1-yl)-2-fluorophenyl]-5-methoxy-1,3-dihydrobenzimidazole-2-carboxylate has a molecular weight of 499.58 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(4-ethoxycarbonylpiperidin-1-yl)-2-fluorophenyl]-5-methoxy-1,3-dihydrobenzimidazole-2-carboxylate is sourced from PubChem (CID 67127806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).