tert-butyl (5R)-3,3-difluoro-5-[phenylmethoxycarbonyl(3-phenylmethoxypropyl)amino]piperidine-1-carboxylate

C28H36F2N2O5 — CID 171523856

IUPACtert-butyl (5R)-3,3-difluoro-5-[phenylmethoxycarbonyl(3-phenylmethoxypropyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N(CCCOCc2ccccc2)C(=O)OCc2ccccc2)CC(F)(F)C1
InChIInChI=1S/C28H36F2N2O5/c1-27(2,3)37-25(33)31-18-24(17-28(29,30)21-31)32(26(34)36-20-23-13-8-5-9-14-23)15-10-16-35-19-22-11-6-4-7-12-22/h4-9,11-14,24H,10,15-21H2,1-3H3/t24-/m1/s1
InChIKeyTUAPKJJRZVGPAI-XMMPIXPASA-N
MW518.60 g/mol
LogP5.88
Rot. Bonds9

About tert-butyl (5R)-3,3-difluoro-5-[phenylmethoxycarbonyl(3-phenylmethoxypropyl)amino]piperidine-1-carboxylate

tert-butyl (5R)-3,3-difluoro-5-[phenylmethoxycarbonyl(3-phenylmethoxypropyl)amino]piperidine-1-carboxylate (PubChem CID 171523856) has the molecular formula C28H36F2N2O5 and a molecular weight of 518.60 g/mol. Its IUPAC name is tert-butyl (5R)-3,3-difluoro-5-[phenylmethoxycarbonyl(3-phenylmethoxypropyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-3,3-difluoro-5-[phenylmethoxycarbonyl(3-phenylmethoxypropyl)amino]piperidine-1-carboxylate
PubChem CID171523856
Molecular FormulaC28H36F2N2O5
Molecular Weight518.60 g/mol
Exact Mass518.26
IUPAC Nametert-butyl (5R)-3,3-difluoro-5-[phenylmethoxycarbonyl(3-phenylmethoxypropyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N(CCCOCc2ccccc2)C(=O)OCc2ccccc2)CC(F)(F)C1
InChIInChI=1S/C28H36F2N2O5/c1-27(2,3)37-25(33)31-18-24(17-28(29,30)21-31)32(26(34)36-20-23-13-8-5-9-14-23)15-10-16-35-19-22-11-6-4-7-12-22/h4-9,11-14,24H,10,15-21H2,1-3H3/t24-/m1/s1
InChIKeyTUAPKJJRZVGPAI-XMMPIXPASA-N
XLogP5.88
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.60
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-hydroxypropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 22894079
tert-butyl (3R)-3-[pentadecyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylate
CID 167356492
tert-butyl 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate
CID 154612846
tert-butyl 6-[methyl(phenylmethoxycarbonyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 163274863
tert-butyl (3R)-3-[methyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 124562604
tert-butyl (3S)-3-[cyclopropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 121293773
tert-butyl 3-hydroxy-3-(6-phenylmethoxyhexyl)azetidine-1-carboxylate
CID 134481465
benzyl 3,3-difluoro-5-methoxypiperidine-1-carboxylate
CID 177327029
tert-butyl (3aS,6aR)-5-[oxan-4-ylmethyl(phenylmethoxycarbonyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 175980947
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598
tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate
CID 134492988
benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-3,3-difluoro-5-[phenylmethoxycarbonyl(3-phenylmethoxypropyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (5R)-3,3-difluoro-5-[phenylmethoxycarbonyl(3-phenylmethoxypropyl)amino]piperidine-1-carboxylate (CID 171523856) is tert-butyl (5R)-3,3-difluoro-5-[phenylmethoxycarbonyl(3-phenylmethoxypropyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5R)-3,3-difluoro-5-[phenylmethoxycarbonyl(3-phenylmethoxypropyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (5R)-3,3-difluoro-5-[phenylmethoxycarbonyl(3-phenylmethoxypropyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](N(CCCOCc2ccccc2)C(=O)OCc2ccccc2)CC(F)(F)C1.
What is the InChIKey of tert-butyl (5R)-3,3-difluoro-5-[phenylmethoxycarbonyl(3-phenylmethoxypropyl)amino]piperidine-1-carboxylate?
The InChIKey is TUAPKJJRZVGPAI-XMMPIXPASA-N. The full InChI is InChI=1S/C28H36F2N2O5/c1-27(2,3)37-25(33)31-18-24(17-28(29,30)21-31)32(26(34)36-20-23-13-8-5-9-14-23)15-10-16-35-19-22-11-6-4-7-12-22/h4-9,11-14,24H,10,15-21H2,1-3H3/t24-/m1/s1.
What are the key properties of tert-butyl (5R)-3,3-difluoro-5-[phenylmethoxycarbonyl(3-phenylmethoxypropyl)amino]piperidine-1-carboxylate?
tert-butyl (5R)-3,3-difluoro-5-[phenylmethoxycarbonyl(3-phenylmethoxypropyl)amino]piperidine-1-carboxylate has a molecular weight of 518.60 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-3,3-difluoro-5-[phenylmethoxycarbonyl(3-phenylmethoxypropyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 171523856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).