tert-butyl 4-(2,4-difluoro-5-methylbenzoyl)piperidine-1-carboxylate;tert-butyl 4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;6-fluoro-5-methyl-3-piperidin-4-yl-1,2-benzoxazole;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;hydrochloride

C73H105ClF4N8O15 — CID 163433284

IUPACtert-butyl 4-(2,4-difluoro-5-methylbenzoyl)piperidine-1-carboxylate;tert-butyl 4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;6-fluoro-5-methyl-3-piperidin-4-yl-1,2-benzoxazole;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.CON(C)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1.Cc1cc(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c(F)cc1F.Cc1cc2c(C3CCN(C(=O)OC(C)(C)C)CC3)noc2cc1F.Cc1cc2c(C3CCNCC3)noc2cc1F.Cl
InChIInChI=1S/C18H23F2NO3.C18H23FN2O3.C13H15FN2O.C13H24N2O4.C11H19NO4.ClH/c1-11-9-13(15(20)10-14(11)19)16(22)12-5-7-21(8-6-12)17(23)24-18(2,3)4;1-11-9-13-15(10-14(11)19)24-20-16(13)12-5-7-21(8-6-12)17(22)23-18(2,3)4;1-8-6-10-12(7-11(8)14)17-16-13(10)9-2-4-15-5-3-9;1-13(2,3)19-12(17)15-8-6-10(7-9-15)11(16)14(4)18-5;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14;/h2*9-10,12H,5-8H2,1-4H3;6-7,9,15H,2-5H2,1H3;10H,6-9H2,1-5H3;8H,4-7H2,1-3H3,(H,13,14);1H
InChIKeyVFECMDUYNNAVPL-UHFFFAOYSA-N
MW1446.13 g/mol
LogP15.03
Rot. Bonds7

About tert-butyl 4-(2,4-difluoro-5-methylbenzoyl)piperidine-1-carboxylate;tert-butyl 4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;6-fluoro-5-methyl-3-piperidin-4-yl-1,2-benzoxazole;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;hydrochloride

tert-butyl 4-(2,4-difluoro-5-methylbenzoyl)piperidine-1-carboxylate;tert-butyl 4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;6-fluoro-5-methyl-3-piperidin-4-yl-1,2-benzoxazole;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 163433284) has the molecular formula C73H105ClF4N8O15 and a molecular weight of 1446.13 g/mol. Its IUPAC name is tert-butyl 4-(2,4-difluoro-5-methylbenzoyl)piperidine-1-carboxylate;tert-butyl 4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;6-fluoro-5-methyl-3-piperidin-4-yl-1,2-benzoxazole;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(2,4-difluoro-5-methylbenzoyl)piperidine-1-carboxylate;tert-butyl 4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;6-fluoro-5-methyl-3-piperidin-4-yl-1,2-benzoxazole;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID163433284
Molecular FormulaC73H105ClF4N8O15
Molecular Weight1446.13 g/mol
Exact Mass1444.73
IUPAC Nametert-butyl 4-(2,4-difluoro-5-methylbenzoyl)piperidine-1-carboxylate;tert-butyl 4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;6-fluoro-5-methyl-3-piperidin-4-yl-1,2-benzoxazole;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.CON(C)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1.Cc1cc(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c(F)cc1F.Cc1cc2c(C3CCN(C(=O)OC(C)(C)C)CC3)noc2cc1F.Cc1cc2c(C3CCNCC3)noc2cc1F.Cl
InChIInChI=1S/C18H23F2NO3.C18H23FN2O3.C13H15FN2O.C13H24N2O4.C11H19NO4.ClH/c1-11-9-13(15(20)10-14(11)19)16(22)12-5-7-21(8-6-12)17(23)24-18(2,3)4;1-11-9-13-15(10-14(11)19)24-20-16(13)12-5-7-21(8-6-12)17(22)23-18(2,3)4;1-8-6-10-12(7-11(8)14)17-16-13(10)9-2-4-15-5-3-9;1-13(2,3)19-12(17)15-8-6-10(7-9-15)11(16)14(4)18-5;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14;/h2*9-10,12H,5-8H2,1-4H3;6-7,9,15H,2-5H2,1H3;10H,6-9H2,1-5H3;8H,4-7H2,1-3H3,(H,13,14);1H
InChIKeyVFECMDUYNNAVPL-UHFFFAOYSA-N
XLogP15.03
TPSA266.16 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001446.13
LogP ≤ 515.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-(2,4-difluoro-5-methylbenzoyl)piperidine-1-carboxylate;tert-butyl 4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;6-fluoro-5-methyl-3-piperidin-4-yl-1,2-benzoxazole;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,4-difluoro-5-methylbenzoyl)piperidine-1-carboxylate;tert-butyl 4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;6-fluoro-5-methyl-3-piperidin-4-yl-1,2-benzoxazole;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of tert-butyl 4-(2,4-difluoro-5-methylbenzoyl)piperidine-1-carboxylate;tert-butyl 4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;6-fluoro-5-methyl-3-piperidin-4-yl-1,2-benzoxazole;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;hydrochloride (CID 163433284) is tert-butyl 4-(2,4-difluoro-5-methylbenzoyl)piperidine-1-carboxylate;tert-butyl 4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;6-fluoro-5-methyl-3-piperidin-4-yl-1,2-benzoxazole;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for tert-butyl 4-(2,4-difluoro-5-methylbenzoyl)piperidine-1-carboxylate;tert-butyl 4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;6-fluoro-5-methyl-3-piperidin-4-yl-1,2-benzoxazole;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for tert-butyl 4-(2,4-difluoro-5-methylbenzoyl)piperidine-1-carboxylate;tert-butyl 4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;6-fluoro-5-methyl-3-piperidin-4-yl-1,2-benzoxazole;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;hydrochloride is CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.CON(C)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1.Cc1cc(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c(F)cc1F.Cc1cc2c(C3CCN(C(=O)OC(C)(C)C)CC3)noc2cc1F.Cc1cc2c(C3CCNCC3)noc2cc1F.Cl.
What is the InChIKey of tert-butyl 4-(2,4-difluoro-5-methylbenzoyl)piperidine-1-carboxylate;tert-butyl 4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;6-fluoro-5-methyl-3-piperidin-4-yl-1,2-benzoxazole;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is VFECMDUYNNAVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2NO3.C18H23FN2O3.C13H15FN2O.C13H24N2O4.C11H19NO4.ClH/c1-11-9-13(15(20)10-14(11)19)16(22)12-5-7-21(8-6-12)17(23)24-18(2,3)4;1-11-9-13-15(10-14(11)19)24-20-16(13)12-5-7-21(8-6-12)17(22)23-18(2,3)4;1-8-6-10-12(7-11(8)14)17-16-13(10)9-2-4-15-5-3-9;1-13(2,3)19-12(17)15-8-6-10(7-9-15)11(16)14(4)18-5;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14;/h2*9-10,12H,5-8H2,1-4H3;6-7,9,15H,2-5H2,1H3;10H,6-9H2,1-5H3;8H,4-7H2,1-3H3,(H,13,14);1H.
What are the key properties of tert-butyl 4-(2,4-difluoro-5-methylbenzoyl)piperidine-1-carboxylate;tert-butyl 4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;6-fluoro-5-methyl-3-piperidin-4-yl-1,2-benzoxazole;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;hydrochloride?
tert-butyl 4-(2,4-difluoro-5-methylbenzoyl)piperidine-1-carboxylate;tert-butyl 4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;6-fluoro-5-methyl-3-piperidin-4-yl-1,2-benzoxazole;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 1446.13 g/mol, XLogP of 15.03, 7 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,4-difluoro-5-methylbenzoyl)piperidine-1-carboxylate;tert-butyl 4-(6-fluoro-5-methyl-1,2-benzoxazol-3-yl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;6-fluoro-5-methyl-3-piperidin-4-yl-1,2-benzoxazole;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 163433284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).