tert-butyl (3R,4R)-4-[[(2S)-2-(3,5-dimethylphenyl)butanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate

C30H41FN2O3 — CID 58990708

IUPACtert-butyl (3R,4R)-4-[[(2S)-2-(3,5-dimethylphenyl)butanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
SMILESCC[C@H](C(=O)N(C)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(F)cc1C)c1cc(C)cc(C)c1
InChIInChI=1S/C30H41FN2O3/c1-9-24(22-15-19(2)14-20(3)16-22)28(34)32(8)27-12-13-33(29(35)36-30(5,6)7)18-26(27)25-11-10-23(31)17-21(25)4/h10-11,14-17,24,26-27H,9,12-13,18H2,1-8H3/t24-,26-,27+/m0/s1
InChIKeySHCYRMAFPMVJHJ-DOEKTCAHSA-N
MW496.67 g/mol
LogP6.50
Rot. Bonds5

About tert-butyl (3R,4R)-4-[[(2S)-2-(3,5-dimethylphenyl)butanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate

tert-butyl (3R,4R)-4-[[(2S)-2-(3,5-dimethylphenyl)butanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate (PubChem CID 58990708) has the molecular formula C30H41FN2O3 and a molecular weight of 496.67 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[[(2S)-2-(3,5-dimethylphenyl)butanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-[[(2S)-2-(3,5-dimethylphenyl)butanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
PubChem CID58990708
Molecular FormulaC30H41FN2O3
Molecular Weight496.67 g/mol
Exact Mass496.31
IUPAC Nametert-butyl (3R,4R)-4-[[(2S)-2-(3,5-dimethylphenyl)butanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
SMILESCC[C@H](C(=O)N(C)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(F)cc1C)c1cc(C)cc(C)c1
InChIInChI=1S/C30H41FN2O3/c1-9-24(22-15-19(2)14-20(3)16-22)28(34)32(8)27-12-13-33(29(35)36-30(5,6)7)18-26(27)25-11-10-23(31)17-21(25)4/h10-11,14-17,24,26-27H,9,12-13,18H2,1-8H3/t24-,26-,27+/m0/s1
InChIKeySHCYRMAFPMVJHJ-DOEKTCAHSA-N
XLogP6.50
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.67
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[[(2S)-2-(3,5-dimethylphenyl)butanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-[[(2S)-2-(3,5-dimethylphenyl)butanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate (CID 58990708) is tert-butyl (3R,4R)-4-[[(2S)-2-(3,5-dimethylphenyl)butanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-[[(2S)-2-(3,5-dimethylphenyl)butanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-[[(2S)-2-(3,5-dimethylphenyl)butanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate is CC[C@H](C(=O)N(C)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(F)cc1C)c1cc(C)cc(C)c1.
What is the InChIKey of tert-butyl (3R,4R)-4-[[(2S)-2-(3,5-dimethylphenyl)butanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate?
The InChIKey is SHCYRMAFPMVJHJ-DOEKTCAHSA-N. The full InChI is InChI=1S/C30H41FN2O3/c1-9-24(22-15-19(2)14-20(3)16-22)28(34)32(8)27-12-13-33(29(35)36-30(5,6)7)18-26(27)25-11-10-23(31)17-21(25)4/h10-11,14-17,24,26-27H,9,12-13,18H2,1-8H3/t24-,26-,27+/m0/s1.
What are the key properties of tert-butyl (3R,4R)-4-[[(2S)-2-(3,5-dimethylphenyl)butanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate?
tert-butyl (3R,4R)-4-[[(2S)-2-(3,5-dimethylphenyl)butanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate has a molecular weight of 496.67 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-[[(2S)-2-(3,5-dimethylphenyl)butanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 58990708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).