tert-butyl (3S,4S)-3-fluoro-4-[(1-phenylmethoxycarbonylazetidin-3-yl)methoxy]piperidine-1-carboxylate

C22H31FN2O5 — CID 169121043

IUPACtert-butyl (3S,4S)-3-fluoro-4-[(1-phenylmethoxycarbonylazetidin-3-yl)methoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](OCC2CN(C(=O)OCc3ccccc3)C2)[C@@H](F)C1
InChIInChI=1S/C22H31FN2O5/c1-22(2,3)30-21(27)24-10-9-19(18(23)13-24)28-15-17-11-25(12-17)20(26)29-14-16-7-5-4-6-8-16/h4-8,17-19H,9-15H2,1-3H3/t18-,19-/m0/s1
InChIKeyGODAFZVJEFXIFE-OALUTQOASA-N
MW422.50 g/mol
LogP3.62
Rot. Bonds5

About tert-butyl (3S,4S)-3-fluoro-4-[(1-phenylmethoxycarbonylazetidin-3-yl)methoxy]piperidine-1-carboxylate

tert-butyl (3S,4S)-3-fluoro-4-[(1-phenylmethoxycarbonylazetidin-3-yl)methoxy]piperidine-1-carboxylate (PubChem CID 169121043) has the molecular formula C22H31FN2O5 and a molecular weight of 422.50 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-fluoro-4-[(1-phenylmethoxycarbonylazetidin-3-yl)methoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-fluoro-4-[(1-phenylmethoxycarbonylazetidin-3-yl)methoxy]piperidine-1-carboxylate
PubChem CID169121043
Molecular FormulaC22H31FN2O5
Molecular Weight422.50 g/mol
Exact Mass422.22
IUPAC Nametert-butyl (3S,4S)-3-fluoro-4-[(1-phenylmethoxycarbonylazetidin-3-yl)methoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](OCC2CN(C(=O)OCc3ccccc3)C2)[C@@H](F)C1
InChIInChI=1S/C22H31FN2O5/c1-22(2,3)30-21(27)24-10-9-19(18(23)13-24)28-15-17-11-25(12-17)20(26)29-14-16-7-5-4-6-8-16/h4-8,17-19H,9-15H2,1-3H3/t18-,19-/m0/s1
InChIKeyGODAFZVJEFXIFE-OALUTQOASA-N
XLogP3.62
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S,4S)-3-fluoro-4-[(1-phenylmethoxycarbonylazetidin-3-yl)methoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

benzyl 3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
CID 67183663
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 54491210
benzyl 3-fluoro-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]piperidine-1-carboxylate
CID 170992869
tert-butyl (3S,4R)-4-amino-3-phenylmethoxypiperidine-1-carboxylate
CID 91478771
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate
CID 129389302
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
benzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate
CID 20746063

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-[(1-phenylmethoxycarbonylazetidin-3-yl)methoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-fluoro-4-[(1-phenylmethoxycarbonylazetidin-3-yl)methoxy]piperidine-1-carboxylate (CID 169121043) is tert-butyl (3S,4S)-3-fluoro-4-[(1-phenylmethoxycarbonylazetidin-3-yl)methoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-fluoro-4-[(1-phenylmethoxycarbonylazetidin-3-yl)methoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-fluoro-4-[(1-phenylmethoxycarbonylazetidin-3-yl)methoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](OCC2CN(C(=O)OCc3ccccc3)C2)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-fluoro-4-[(1-phenylmethoxycarbonylazetidin-3-yl)methoxy]piperidine-1-carboxylate?
The InChIKey is GODAFZVJEFXIFE-OALUTQOASA-N. The full InChI is InChI=1S/C22H31FN2O5/c1-22(2,3)30-21(27)24-10-9-19(18(23)13-24)28-15-17-11-25(12-17)20(26)29-14-16-7-5-4-6-8-16/h4-8,17-19H,9-15H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-fluoro-4-[(1-phenylmethoxycarbonylazetidin-3-yl)methoxy]piperidine-1-carboxylate?
tert-butyl (3S,4S)-3-fluoro-4-[(1-phenylmethoxycarbonylazetidin-3-yl)methoxy]piperidine-1-carboxylate has a molecular weight of 422.50 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-fluoro-4-[(1-phenylmethoxycarbonylazetidin-3-yl)methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 169121043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).