tert-butyl 3-(4-fluoro-4-methylpyrrolidin-3-yl)piperidine-1-carboxylate

C15H27FN2O2 — CID 115052344

IUPACtert-butyl 3-(4-fluoro-4-methylpyrrolidin-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C2CNCC2(C)F)C1
InChIInChI=1S/C15H27FN2O2/c1-14(2,3)20-13(19)18-7-5-6-11(9-18)12-8-17-10-15(12,4)16/h11-12,17H,5-10H2,1-4H3
InChIKeyKFJOEMAYOQBLAX-UHFFFAOYSA-N
MW286.39 g/mol
LogP2.58
Rot. Bonds1

About tert-butyl 3-(4-fluoro-4-methylpyrrolidin-3-yl)piperidine-1-carboxylate

tert-butyl 3-(4-fluoro-4-methylpyrrolidin-3-yl)piperidine-1-carboxylate (PubChem CID 115052344) has the molecular formula C15H27FN2O2 and a molecular weight of 286.39 g/mol. Its IUPAC name is tert-butyl 3-(4-fluoro-4-methylpyrrolidin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluoro-4-methylpyrrolidin-3-yl)piperidine-1-carboxylate
PubChem CID115052344
Molecular FormulaC15H27FN2O2
Molecular Weight286.39 g/mol
Exact Mass286.21
IUPAC Nametert-butyl 3-(4-fluoro-4-methylpyrrolidin-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C2CNCC2(C)F)C1
InChIInChI=1S/C15H27FN2O2/c1-14(2,3)20-13(19)18-7-5-6-11(9-18)12-8-17-10-15(12,4)16/h11-12,17H,5-10H2,1-4H3
InChIKeyKFJOEMAYOQBLAX-UHFFFAOYSA-N
XLogP2.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-[(3R)-5-oxopyrrolidin-3-yl]piperidine-1-carboxylate
CID 125041566
tert-butyl (3R)-3-[(2R)-oxiran-2-yl]piperidine-1-carboxylate
CID 95386953
tert-butyl (3S)-3-[(3R)-piperidin-3-yl]pyrrolidine-1-carboxylate
CID 97298298
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
tert-butyl 3-[(1S,2R)-2-aminocyclopropyl]piperidine-1-carboxylate
CID 165489343
5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]piperidine-2-carboxylic acid
CID 165455278
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl (4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carboxylate
CID 71305999
tert-butyl (3aS,7aR)-3a,7-dimethyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 154779865
tert-butyl (5aS,9aR)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepine-4-carboxylate
CID 97183918
4-cyclopentyl-3-fluoro-3-methylpyrrolidine
CID 115013913
tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 155324247

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluoro-4-methylpyrrolidin-3-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-fluoro-4-methylpyrrolidin-3-yl)piperidine-1-carboxylate (CID 115052344) is tert-butyl 3-(4-fluoro-4-methylpyrrolidin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-fluoro-4-methylpyrrolidin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-fluoro-4-methylpyrrolidin-3-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C2CNCC2(C)F)C1.
What is the InChIKey of tert-butyl 3-(4-fluoro-4-methylpyrrolidin-3-yl)piperidine-1-carboxylate?
The InChIKey is KFJOEMAYOQBLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27FN2O2/c1-14(2,3)20-13(19)18-7-5-6-11(9-18)12-8-17-10-15(12,4)16/h11-12,17H,5-10H2,1-4H3.
What are the key properties of tert-butyl 3-(4-fluoro-4-methylpyrrolidin-3-yl)piperidine-1-carboxylate?
tert-butyl 3-(4-fluoro-4-methylpyrrolidin-3-yl)piperidine-1-carboxylate has a molecular weight of 286.39 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluoro-4-methylpyrrolidin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 115052344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).