tert-butyl (3S,4R)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate

C18H27FN2O2 — CID 58990730

IUPACtert-butyl (3S,4R)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate
SMILESCN[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(F)cc1C
InChIInChI=1S/C18H27FN2O2/c1-12-10-13(19)6-7-14(12)15-11-21(9-8-16(15)20-5)17(22)23-18(2,3)4/h6-7,10,15-16,20H,8-9,11H2,1-5H3/t15-,16-/m1/s1
InChIKeyYWFVXRPJOJRMNM-HZPDHXFCSA-N
MW322.42 g/mol
LogP3.45
Rot. Bonds2

About tert-butyl (3S,4R)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate

tert-butyl (3S,4R)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate (PubChem CID 58990730) has the molecular formula C18H27FN2O2 and a molecular weight of 322.42 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate
PubChem CID58990730
Molecular FormulaC18H27FN2O2
Molecular Weight322.42 g/mol
Exact Mass322.21
IUPAC Nametert-butyl (3S,4R)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate
SMILESCN[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(F)cc1C
InChIInChI=1S/C18H27FN2O2/c1-12-10-13(19)6-7-14(12)15-11-21(9-8-16(15)20-5)17(22)23-18(2,3)4/h6-7,10,15-16,20H,8-9,11H2,1-5H3/t15-,16-/m1/s1
InChIKeyYWFVXRPJOJRMNM-HZPDHXFCSA-N
XLogP3.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S,4S)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990725
tert-butyl (3R,4R)-3-(2,4-difluorophenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990671
tert-butyl (3S)-3-amino-4-(4-fluoro-2-methylphenyl)pyrrolidine-1-carboxylate
CID 155346444
tert-butyl (3S,4R)-4-(4-fluoro-2-methylanilino)-3-methylpiperidine-1-carboxylate
CID 169122724
tert-butyl (3R,4R)-4-[(4-chlorobenzoyl)-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 91010527
3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 59830093
tert-butyl (4S)-4-(4-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate
CID 95566777
tert-butyl (3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 58990691
tert-butyl (3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidine-1-carboxylate
CID 169122818
tert-butyl 3-(4-fluoro-2-methylbenzoyl)pyrrolidine-1-carboxylate
CID 107091958
tert-butyl (3S,4S)-3-acetyloxy-4-[5-fluoro-2-(hydroxyamino)anilino]piperidine-1-carboxylate
CID 88874835
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 69060656

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate (CID 58990730) is tert-butyl (3S,4R)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate is CN[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(F)cc1C.
What is the InChIKey of tert-butyl (3S,4R)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate?
The InChIKey is YWFVXRPJOJRMNM-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H27FN2O2/c1-12-10-13(19)6-7-14(12)15-11-21(9-8-16(15)20-5)17(22)23-18(2,3)4/h6-7,10,15-16,20H,8-9,11H2,1-5H3/t15-,16-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate?
tert-butyl (3S,4R)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate has a molecular weight of 322.42 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate is sourced from PubChem (CID 58990730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).