tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate

C22H42F2N4O4 — CID 126961755

IUPACtert-butyl (3S,4R)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CN)[C@H](F)C1.CC(C)(C)OC(=O)N1CC[C@H](CN)[C@H](F)C1
InChIInChI=1S/2C11H21FN2O2/c2*1-11(2,3)16-10(15)14-5-4-8(6-13)9(12)7-14/h2*8-9H,4-7,13H2,1-3H3/t8-,9+;8-,9-/m01/s1
InChIKeyIXPNJJCUNNAQPL-QJZOXMJKSA-N
MW464.60 g/mol
LogP3.08
Rot. Bonds2

About tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate

tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate (PubChem CID 126961755) has the molecular formula C22H42F2N4O4 and a molecular weight of 464.60 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate
PubChem CID126961755
Molecular FormulaC22H42F2N4O4
Molecular Weight464.60 g/mol
Exact Mass464.32
IUPAC Nametert-butyl (3S,4R)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CN)[C@H](F)C1.CC(C)(C)OC(=O)N1CC[C@H](CN)[C@H](F)C1
InChIInChI=1S/2C11H21FN2O2/c2*1-11(2,3)16-10(15)14-5-4-8(6-13)9(12)7-14/h2*8-9H,4-7,13H2,1-3H3/t8-,9+;8-,9-/m01/s1
InChIKeyIXPNJJCUNNAQPL-QJZOXMJKSA-N
XLogP3.08
TPSA111.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Tert-butyl 4-(2-(piperazin-1-yl)ethyl)piperidine-1-carboxylate
CID 19602955
Tert-butyl 4-(aminomethyl)-3-fluoropiperidine-1-carboxylate
CID 67374389
tert-butyl 4-(2-Aminoethyl)-3,3-difluoropiperidine-1-carboxylate
CID 84807400
Tert-butyl 4-(2-amino-1-fluoroethyl)piperidine-1-carboxylate
CID 105506562
Tert-butyl 4-(2-(piperidin-4-yl)ethyl)piperazine-1-carboxylate
CID 134441029
Tert-butyl 4-fluoro-4-[(piperazin-1-yl)methyl]piperidine-1-carboxylate
CID 165137341
Tert-butyl 4-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate
CID 72207469
Tert-butyl 4-(2-amino-1,1-difluoroethyl)piperidine-1-carboxylate
CID 105515125
Tert-butyl 4-((2,2,2-trifluoroethylamino)methyl)piperidine-1-carboxylate
CID 66728665
(3S,4R)-rel-1-Boc-4-aminomethyl-3-fluoropiperidine
CID 67374387
tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate
CID 86657837
Tert-butyl 4-((3-(trifluoromethyl)piperidin-1-yl)methyl)piperidine-1-carboxylate
CID 90389290

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate (CID 126961755) is tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](CN)[C@H](F)C1.CC(C)(C)OC(=O)N1CC[C@H](CN)[C@H](F)C1.
What is the InChIKey of tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate?
The InChIKey is IXPNJJCUNNAQPL-QJZOXMJKSA-N. The full InChI is InChI=1S/2C11H21FN2O2/c2*1-11(2,3)16-10(15)14-5-4-8(6-13)9(12)7-14/h2*8-9H,4-7,13H2,1-3H3/t8-,9+;8-,9-/m01/s1.
What are the key properties of tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate has a molecular weight of 464.60 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 126961755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).