tert-butyl 4,4-difluoro-3-[2-(phenylmethoxycarbonylaminomethyl)-4-pyridinyl]piperidine-1-carboxylate

C24H29F2N3O4 — CID 164734647

IUPACtert-butyl 4,4-difluoro-3-[2-(phenylmethoxycarbonylaminomethyl)-4-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C(c2ccnc(CNC(=O)OCc3ccccc3)c2)C1
InChIInChI=1S/C24H29F2N3O4/c1-23(2,3)33-22(31)29-12-10-24(25,26)20(15-29)18-9-11-27-19(13-18)14-28-21(30)32-16-17-7-5-4-6-8-17/h4-9,11,13,20H,10,12,14-16H2,1-3H3,(H,28,30)
InChIKeyWJSKYBKZUGTREM-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.87
Rot. Bonds5

About tert-butyl 4,4-difluoro-3-[2-(phenylmethoxycarbonylaminomethyl)-4-pyridinyl]piperidine-1-carboxylate

tert-butyl 4,4-difluoro-3-[2-(phenylmethoxycarbonylaminomethyl)-4-pyridinyl]piperidine-1-carboxylate (PubChem CID 164734647) has the molecular formula C24H29F2N3O4 and a molecular weight of 461.51 g/mol. Its IUPAC name is tert-butyl 4,4-difluoro-3-[2-(phenylmethoxycarbonylaminomethyl)-4-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-difluoro-3-[2-(phenylmethoxycarbonylaminomethyl)-4-pyridinyl]piperidine-1-carboxylate
PubChem CID164734647
Molecular FormulaC24H29F2N3O4
Molecular Weight461.51 g/mol
Exact Mass461.21
IUPAC Nametert-butyl 4,4-difluoro-3-[2-(phenylmethoxycarbonylaminomethyl)-4-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C(c2ccnc(CNC(=O)OCc3ccccc3)c2)C1
InChIInChI=1S/C24H29F2N3O4/c1-23(2,3)33-22(31)29-12-10-24(25,26)20(15-29)18-9-11-27-19(13-18)14-28-21(30)32-16-17-7-5-4-6-8-17/h4-9,11,13,20H,10,12,14-16H2,1-3H3,(H,28,30)
InChIKeyWJSKYBKZUGTREM-UHFFFAOYSA-N
XLogP4.87
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate
CID 68992342
tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 68809547
tert-butyl 3-[2-(phenylmethoxycarbonylaminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate
CID 163403647
tert-butyl (3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 175984767
tert-butyl 7-(2-methylpyrazol-3-yl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 164850751
3-O-benzyl 9-O-tert-butyl 5-(aminomethyl)-3,9-diazaspiro[5.5]undecane-3,9-dicarboxylate
CID 71305297
tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate
CID 50999089
tert-butyl (3S,4S)-3-methoxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate
CID 59026132
tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
CID 18971591
tert-butyl (3S,4R)-3-hydroxy-4-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
CID 129314133
tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate
CID 163373851
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 70274467

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-difluoro-3-[2-(phenylmethoxycarbonylaminomethyl)-4-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4,4-difluoro-3-[2-(phenylmethoxycarbonylaminomethyl)-4-pyridinyl]piperidine-1-carboxylate (CID 164734647) is tert-butyl 4,4-difluoro-3-[2-(phenylmethoxycarbonylaminomethyl)-4-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-difluoro-3-[2-(phenylmethoxycarbonylaminomethyl)-4-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-difluoro-3-[2-(phenylmethoxycarbonylaminomethyl)-4-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(F)C(c2ccnc(CNC(=O)OCc3ccccc3)c2)C1.
What is the InChIKey of tert-butyl 4,4-difluoro-3-[2-(phenylmethoxycarbonylaminomethyl)-4-pyridinyl]piperidine-1-carboxylate?
The InChIKey is WJSKYBKZUGTREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O4/c1-23(2,3)33-22(31)29-12-10-24(25,26)20(15-29)18-9-11-27-19(13-18)14-28-21(30)32-16-17-7-5-4-6-8-17/h4-9,11,13,20H,10,12,14-16H2,1-3H3,(H,28,30).
What are the key properties of tert-butyl 4,4-difluoro-3-[2-(phenylmethoxycarbonylaminomethyl)-4-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4,4-difluoro-3-[2-(phenylmethoxycarbonylaminomethyl)-4-pyridinyl]piperidine-1-carboxylate has a molecular weight of 461.51 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-difluoro-3-[2-(phenylmethoxycarbonylaminomethyl)-4-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 164734647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).