tert-butyl (5S)-5-[[2-(4-chloro-2,6-difluorophenoxy)-3-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate

C23H27ClF2N2O4 — CID 68594834

IUPACtert-butyl (5S)-5-[[2-(4-chloro-2,6-difluorophenoxy)-3-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate
SMILESCC1CC[C@H](COc2cccnc2Oc2c(F)cc(Cl)cc2F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H27ClF2N2O4/c1-14-7-8-15(12-28(14)22(29)32-23(2,3)4)13-30-19-6-5-9-27-21(19)31-20-17(25)10-16(24)11-18(20)26/h5-6,9-11,14-15H,7-8,12-13H2,1-4H3/t14?,15-/m0/s1
InChIKeyOEKXVCHCFIVQCT-LOACHALJSA-N
MW468.93 g/mol
LogP6.22
Rot. Bonds5

About tert-butyl (5S)-5-[[2-(4-chloro-2,6-difluorophenoxy)-3-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate

tert-butyl (5S)-5-[[2-(4-chloro-2,6-difluorophenoxy)-3-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate (PubChem CID 68594834) has the molecular formula C23H27ClF2N2O4 and a molecular weight of 468.93 g/mol. Its IUPAC name is tert-butyl (5S)-5-[[2-(4-chloro-2,6-difluorophenoxy)-3-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-5-[[2-(4-chloro-2,6-difluorophenoxy)-3-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate
PubChem CID68594834
Molecular FormulaC23H27ClF2N2O4
Molecular Weight468.93 g/mol
Exact Mass468.16
IUPAC Nametert-butyl (5S)-5-[[2-(4-chloro-2,6-difluorophenoxy)-3-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate
SMILESCC1CC[C@H](COc2cccnc2Oc2c(F)cc(Cl)cc2F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H27ClF2N2O4/c1-14-7-8-15(12-28(14)22(29)32-23(2,3)4)13-30-19-6-5-9-27-21(19)31-20-17(25)10-16(24)11-18(20)26/h5-6,9-11,14-15H,7-8,12-13H2,1-4H3/t14?,15-/m0/s1
InChIKeyOEKXVCHCFIVQCT-LOACHALJSA-N
XLogP6.22
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.93
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (5S)-5-[[2-(4-chloro-2,6-difluorophenoxy)-3-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carboxylate
CID 58332758
tert-butyl (2S,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 91188550
tert-butyl (2R,5R)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 59277671
tert-butyl (2S,5R)-2-methyl-5-[(2-methyl-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 163906007
benzyl (2R,5R)-5-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-2-methylpiperidine-1-carboxylate
CID 118120704
tert-butyl (2R,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate
CID 59277644
tert-butyl 4-[2-(2-ethoxy-6-fluorophenoxy)-3-pyridinyl]piperidine-1-carboxylate
CID 143825057
tert-butyl 5-[(3-methoxy-4-methyl-2-pyridinyl)oxy]-2-methylpiperidine-1-carboxylate
CID 123997862
tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
tert-butyl (3S)-3-[(5-amino-2-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 118284892
tert-butyl (2S,4S)-4-amino-2-[(2,4-dichlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 142326148
methyl 4-iodo-2-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 90102185

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[[2-(4-chloro-2,6-difluorophenoxy)-3-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (5S)-5-[[2-(4-chloro-2,6-difluorophenoxy)-3-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate (CID 68594834) is tert-butyl (5S)-5-[[2-(4-chloro-2,6-difluorophenoxy)-3-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-5-[[2-(4-chloro-2,6-difluorophenoxy)-3-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-5-[[2-(4-chloro-2,6-difluorophenoxy)-3-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate is CC1CC[C@H](COc2cccnc2Oc2c(F)cc(Cl)cc2F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (5S)-5-[[2-(4-chloro-2,6-difluorophenoxy)-3-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate?
The InChIKey is OEKXVCHCFIVQCT-LOACHALJSA-N. The full InChI is InChI=1S/C23H27ClF2N2O4/c1-14-7-8-15(12-28(14)22(29)32-23(2,3)4)13-30-19-6-5-9-27-21(19)31-20-17(25)10-16(24)11-18(20)26/h5-6,9-11,14-15H,7-8,12-13H2,1-4H3/t14?,15-/m0/s1.
What are the key properties of tert-butyl (5S)-5-[[2-(4-chloro-2,6-difluorophenoxy)-3-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate?
tert-butyl (5S)-5-[[2-(4-chloro-2,6-difluorophenoxy)-3-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate has a molecular weight of 468.93 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-[[2-(4-chloro-2,6-difluorophenoxy)-3-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 68594834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).