tert-butyl 4-(2-fluoro-6-formylphenyl)piperidine-1-carboxylate;tert-butyl 4-[2-fluoro-6-[methoxy(methyl)carbamoyl]phenyl]piperidine-1-carboxylate

C36H49F2N3O7 — CID 161104417

IUPACtert-butyl 4-(2-fluoro-6-formylphenyl)piperidine-1-carboxylate;tert-butyl 4-[2-fluoro-6-[methoxy(methyl)carbamoyl]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c(F)cccc2C=O)CC1.CON(C)C(=O)c1cccc(F)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H27FN2O4.C17H22FNO3/c1-19(2,3)26-18(24)22-11-9-13(10-12-22)16-14(7-6-8-15(16)20)17(23)21(4)25-5;1-17(2,3)22-16(21)19-9-7-12(8-10-19)15-13(11-20)5-4-6-14(15)18/h6-8,13H,9-12H2,1-5H3;4-6,11-12H,7-10H2,1-3H3
InChIKeyUIVXVITWHOIQDL-UHFFFAOYSA-N
MW673.80 g/mol
LogP7.33
Rot. Bonds5

About tert-butyl 4-(2-fluoro-6-formylphenyl)piperidine-1-carboxylate;tert-butyl 4-[2-fluoro-6-[methoxy(methyl)carbamoyl]phenyl]piperidine-1-carboxylate

tert-butyl 4-(2-fluoro-6-formylphenyl)piperidine-1-carboxylate;tert-butyl 4-[2-fluoro-6-[methoxy(methyl)carbamoyl]phenyl]piperidine-1-carboxylate (PubChem CID 161104417) has the molecular formula C36H49F2N3O7 and a molecular weight of 673.80 g/mol. Its IUPAC name is tert-butyl 4-(2-fluoro-6-formylphenyl)piperidine-1-carboxylate;tert-butyl 4-[2-fluoro-6-[methoxy(methyl)carbamoyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-fluoro-6-formylphenyl)piperidine-1-carboxylate;tert-butyl 4-[2-fluoro-6-[methoxy(methyl)carbamoyl]phenyl]piperidine-1-carboxylate
PubChem CID161104417
Molecular FormulaC36H49F2N3O7
Molecular Weight673.80 g/mol
Exact Mass673.35
IUPAC Nametert-butyl 4-(2-fluoro-6-formylphenyl)piperidine-1-carboxylate;tert-butyl 4-[2-fluoro-6-[methoxy(methyl)carbamoyl]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c(F)cccc2C=O)CC1.CON(C)C(=O)c1cccc(F)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H27FN2O4.C17H22FNO3/c1-19(2,3)26-18(24)22-11-9-13(10-12-22)16-14(7-6-8-15(16)20)17(23)21(4)25-5;1-17(2,3)22-16(21)19-9-7-12(8-10-19)15-13(11-20)5-4-6-14(15)18/h6-8,13H,9-12H2,1-5H3;4-6,11-12H,7-10H2,1-3H3
InChIKeyUIVXVITWHOIQDL-UHFFFAOYSA-N
XLogP7.33
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.80
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826
tert-butyl (3S)-3-[(2-formylbenzoyl)-methylamino]pyrrolidine-1-carboxylate
CID 144738571
tert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate
CID 11601990
tert-butyl 4-(2,3-difluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 58149951
tert-butyl 4-(2,3-difluoro-6-methylphenyl)piperidine-1-carboxylate
CID 58149940
tert-butyl 4-[(E)-2-(2-fluorophenyl)ethenyl]piperidine-1-carboxylate
CID 59686411
tert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 174955976
tert-butyl 4-(2-fluoro-6-formamidoanilino)piperidine-1-carboxylate
CID 168650905
tert-butyl 4-(2-fluoro-3-methoxybenzoyl)piperidine-1-carboxylate
CID 58817684
tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate
CID 130199926
tert-butyl 4-(2-amino-6-methylphenyl)piperidine-1-carboxylate
CID 121426164
2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171362038

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-fluoro-6-formylphenyl)piperidine-1-carboxylate;tert-butyl 4-[2-fluoro-6-[methoxy(methyl)carbamoyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-fluoro-6-formylphenyl)piperidine-1-carboxylate;tert-butyl 4-[2-fluoro-6-[methoxy(methyl)carbamoyl]phenyl]piperidine-1-carboxylate (CID 161104417) is tert-butyl 4-(2-fluoro-6-formylphenyl)piperidine-1-carboxylate;tert-butyl 4-[2-fluoro-6-[methoxy(methyl)carbamoyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-fluoro-6-formylphenyl)piperidine-1-carboxylate;tert-butyl 4-[2-fluoro-6-[methoxy(methyl)carbamoyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-fluoro-6-formylphenyl)piperidine-1-carboxylate;tert-butyl 4-[2-fluoro-6-[methoxy(methyl)carbamoyl]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2c(F)cccc2C=O)CC1.CON(C)C(=O)c1cccc(F)c1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(2-fluoro-6-formylphenyl)piperidine-1-carboxylate;tert-butyl 4-[2-fluoro-6-[methoxy(methyl)carbamoyl]phenyl]piperidine-1-carboxylate?
The InChIKey is UIVXVITWHOIQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O4.C17H22FNO3/c1-19(2,3)26-18(24)22-11-9-13(10-12-22)16-14(7-6-8-15(16)20)17(23)21(4)25-5;1-17(2,3)22-16(21)19-9-7-12(8-10-19)15-13(11-20)5-4-6-14(15)18/h6-8,13H,9-12H2,1-5H3;4-6,11-12H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(2-fluoro-6-formylphenyl)piperidine-1-carboxylate;tert-butyl 4-[2-fluoro-6-[methoxy(methyl)carbamoyl]phenyl]piperidine-1-carboxylate?
tert-butyl 4-(2-fluoro-6-formylphenyl)piperidine-1-carboxylate;tert-butyl 4-[2-fluoro-6-[methoxy(methyl)carbamoyl]phenyl]piperidine-1-carboxylate has a molecular weight of 673.80 g/mol, XLogP of 7.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-fluoro-6-formylphenyl)piperidine-1-carboxylate;tert-butyl 4-[2-fluoro-6-[methoxy(methyl)carbamoyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 161104417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).