tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate

C12H23FN2O2 — CID 99770654

IUPACtert-butyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@](C)(CN)[C@H](F)C1
InChIInChI=1S/C12H23FN2O2/c1-11(2,3)17-10(16)15-6-5-12(4,8-14)9(13)7-15/h9H,5-8,14H2,1-4H3/t9-,12-/m1/s1
InChIKeyBLNPSYMDOPAVFG-BXKDBHETSA-N
MW246.33 g/mol
LogP1.93
Rot. Bonds1

About tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate

tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate (PubChem CID 99770654) has the molecular formula C12H23FN2O2 and a molecular weight of 246.33 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate
PubChem CID99770654
Molecular FormulaC12H23FN2O2
Molecular Weight246.33 g/mol
Exact Mass246.17
IUPAC Nametert-butyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@](C)(CN)[C@H](F)C1
InChIInChI=1S/C12H23FN2O2/c1-11(2,3)17-10(16)15-6-5-12(4,8-14)9(13)7-15/h9H,5-8,14H2,1-4H3/t9-,12-/m1/s1
InChIKeyBLNPSYMDOPAVFG-BXKDBHETSA-N
XLogP1.93
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R,4S)-4-(acetamidomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate
CID 97289992
tert-butyl 3-fluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 129320024
tert-butyl (3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
CID 124523455
tert-butyl 3-(2-aminoethyl)-4-fluoro-4-methylpiperidine-1-carboxylate
CID 131997090
tert-butyl (1R,6R)-6-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 98123514
tert-butyl (3R,4R)-4-cyclopropyl-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 118668070
tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate
CID 126502774
tert-butyl (3R)-3-(aminomethyl)-3-methylpyrrolidine-1-carboxylate
CID 96566504
tert-butyl 6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 90176680
tert-butyl (5R,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl (5S,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 159222803
tert-butyl (5S,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 90183866
tert-butyl 4-(2-aminoethyl)-4-methylpiperidine-1-carboxylate
CID 66660873

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate (CID 99770654) is tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@](C)(CN)[C@H](F)C1.
What is the InChIKey of tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate?
The InChIKey is BLNPSYMDOPAVFG-BXKDBHETSA-N. The full InChI is InChI=1S/C12H23FN2O2/c1-11(2,3)17-10(16)15-6-5-12(4,8-14)9(13)7-15/h9H,5-8,14H2,1-4H3/t9-,12-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate?
tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate has a molecular weight of 246.33 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 99770654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).