tert-butyl N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methylcarbamate;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine

C19H38F2N4O2 — CID 161323659

IUPACtert-butyl N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methylcarbamate;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine
SMILESCN1CC[C@H](N(C)C(=O)OC(C)(C)C)[C@H](F)C1.CN[C@H]1CCN(C)C[C@H]1F
InChIInChI=1S/C12H23FN2O2.C7H15FN2/c1-12(2,3)17-11(16)15(5)10-6-7-14(4)8-9(10)13;1-9-7-3-4-10(2)5-6(7)8/h9-10H,6-8H2,1-5H3;6-7,9H,3-5H2,1-2H3/t9-,10+;6-,7+/m11/s1
InChIKeyVKMDUOXHPLWJAJ-RNHCHRIOSA-N
MW392.54 g/mol
LogP2.14
Rot. Bonds2

About tert-butyl N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methylcarbamate;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine

tert-butyl N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methylcarbamate;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine (PubChem CID 161323659) has the molecular formula C19H38F2N4O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methylcarbamate;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methylcarbamate;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine
PubChem CID161323659
Molecular FormulaC19H38F2N4O2
Molecular Weight392.54 g/mol
Exact Mass392.30
IUPAC Nametert-butyl N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methylcarbamate;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine
SMILESCN1CC[C@H](N(C)C(=O)OC(C)(C)C)[C@H](F)C1.CN[C@H]1CCN(C)C[C@H]1F
InChIInChI=1S/C12H23FN2O2.C7H15FN2/c1-12(2,3)17-11(16)15(5)10-6-7-14(4)8-9(10)13;1-9-7-3-4-10(2)5-6(7)8/h9-10H,6-8H2,1-5H3;6-7,9H,3-5H2,1-2H3/t9-,10+;6-,7+/m11/s1
InChIKeyVKMDUOXHPLWJAJ-RNHCHRIOSA-N
XLogP2.14
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-3-fluoro-N,1-dimethylpiperidin-4-amine
CID 55287556
3-fluoro-4-(methylamino)piperidine-1-carboxylic acid
CID 91177014
tert-butyl N-[2,2-difluoro-6-(methylamino)cyclohexyl]-N-methylcarbamate
CID 123816391
tert-butyl N-methyl-N-[4-(methylamino)cyclohexyl]carbamate;hydrochloride
CID 18397394
tert-butyl 3-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 67309978
tert-butyl (3R,4R)-3-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 124567000
tert-butyl N-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]carbamate
CID 167292263
tert-butyl (3S)-3-fluoro-4-(2-methylhydrazinyl)piperidine-1-carboxylate
CID 170194480
tert-butyl N-methyl-N-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamate
CID 71861813
tert-butyl N-[1-(N,N'-dimethylcarbamimidoyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 75496357
trans-(1S,2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylic acid
CID 154279846
tert-butyl N-[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 66566130

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methylcarbamate;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine?
The IUPAC name of tert-butyl N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methylcarbamate;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine (CID 161323659) is tert-butyl N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methylcarbamate;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine.
What is the SMILES notation for tert-butyl N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methylcarbamate;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine?
The canonical SMILES for tert-butyl N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methylcarbamate;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine is CN1CC[C@H](N(C)C(=O)OC(C)(C)C)[C@H](F)C1.CN[C@H]1CCN(C)C[C@H]1F.
What is the InChIKey of tert-butyl N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methylcarbamate;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine?
The InChIKey is VKMDUOXHPLWJAJ-RNHCHRIOSA-N. The full InChI is InChI=1S/C12H23FN2O2.C7H15FN2/c1-12(2,3)17-11(16)15(5)10-6-7-14(4)8-9(10)13;1-9-7-3-4-10(2)5-6(7)8/h9-10H,6-8H2,1-5H3;6-7,9H,3-5H2,1-2H3/t9-,10+;6-,7+/m11/s1.
What are the key properties of tert-butyl N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methylcarbamate;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine?
tert-butyl N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methylcarbamate;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine has a molecular weight of 392.54 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methylcarbamate;(3R,4S)-3-fluoro-N,1-dimethylpiperidin-4-amine is sourced from PubChem (CID 161323659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).